SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa: 2 curr_seq: _CGCGAUCAUAUGGUGCUG_ curr_seq: _CAGCACCAUAUGAUCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGAUCAUAUGGUGCUG chainId: B, chainSeq: CAGCACCAUAUGAUCGCG 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 18 nucleotides chain B contains 18 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 36.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 36.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/18bp_duplex-3664a171/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa: 2 curr_seq: _CGCGAUCAUAUGGUGCUG_ curr_seq: _CAGCACCAUAUGAUCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGAUCAUAUGGUGCUG chainId: B, chainSeq: CAGCACCAUAUGAUCGCG 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 18 nucleotides chain B contains 18 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 36.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 36.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa: 2 curr_seq: _CGCGAUCAUAUGGUGCUG_ curr_seq: _CAGCACCAUAUGAUCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGAUCAUAUGGUGCUG chainId: B, chainSeq: CAGCACCAUAUGAUCGCG 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 18 nucleotides chain B contains 18 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 36.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 36.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa: 2 curr_seq: _CGCGAUCAUAUGGUGCUG_ curr_seq: _CAGCACCAUAUGAUCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGAUCAUAUGGUGCUG chainId: B, chainSeq: CAGCACCAUAUGAUCGCG 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 18 nucleotides chain B contains 18 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 36.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 36.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa: 2 curr_seq: _CGCGAUCAUAUGGUGCUG_ curr_seq: _CAGCACCAUAUGAUCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGAUCAUAUGGUGCUG chainId: B, chainSeq: CAGCACCAUAUGAUCGCG 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 18 nucleotides chain B contains 18 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 36.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 36.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa: 2 curr_seq: _CGCGAUCAUAUGGUGCUG_ curr_seq: _CAGCACCAUAUGAUCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGAUCAUAUGGUGCUG chainId: B, chainSeq: CAGCACCAUAUGAUCGCG 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 18 nucleotides chain B contains 18 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 36.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 36.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa: 2 curr_seq: _CGCGAUCAUAUGGUGCUG_ curr_seq: _CAGCACCAUAUGAUCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGAUCAUAUGGUGCUG chainId: B, chainSeq: CAGCACCAUAUGAUCGCG 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 18 nucleotides chain B contains 18 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 36.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 36.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/18bp_duplex-3664a171/inputs/seq.fa: 2 curr_seq: _CGCGAUCAUAUGGUGCUG_ curr_seq: _CAGCACCAUAUGAUCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGAUCAUAUGGUGCUG chainId: B, chainSeq: CAGCACCAUAUGAUCGCG 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 18 nucleotides chain B contains 18 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 36.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 36.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -67.074885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.074885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.074885 (E_RNA) where: Base-Base interactions energy: -2.619 where: short stacking energy: -2.619 Base-Backbone interact. energy: -0.000 local terms energy: -140.930452 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 76.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: -67.074885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.074885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.074885 (E_RNA) where: Base-Base interactions energy: -2.619 where: short stacking energy: -2.619 Base-Backbone interact. energy: -0.000 local terms energy: -140.930452 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 76.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: -67.074885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.074885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.074885 (E_RNA) where: Base-Base interactions energy: -2.619 where: short stacking energy: -2.619 Base-Backbone interact. energy: -0.000 local terms energy: -140.930452 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 76.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: -67.074885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.074885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.074885 (E_RNA) where: Base-Base interactions energy: -2.619 where: short stacking energy: -2.619 Base-Backbone interact. energy: -0.000 local terms energy: -140.930452 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 76.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: -67.074885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.074885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.074885 (E_RNA) where: Base-Base interactions energy: -2.619 where: short stacking energy: -2.619 Base-Backbone interact. energy: -0.000 local terms energy: -140.930452 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 76.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: -67.074885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.074885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.074885 (E_RNA) where: Base-Base interactions energy: -2.619 where: short stacking energy: -2.619 Base-Backbone interact. energy: -0.000 local terms energy: -140.930452 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 76.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: -67.074885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.074885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.074885 (E_RNA) where: Base-Base interactions energy: -2.619 where: short stacking energy: -2.619 Base-Backbone interact. energy: -0.000 local terms energy: -140.930452 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 76.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -67.074885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.074885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.074885 (E_RNA) where: Base-Base interactions energy: -2.619 where: short stacking energy: -2.619 Base-Backbone interact. energy: -0.000 local terms energy: -140.930452 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 76.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -161.661015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.661015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.661015 (E_RNA) where: Base-Base interactions energy: -63.945 where: short stacking energy: -62.920 Base-Backbone interact. energy: -0.003 local terms energy: -99.197677 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -177.660350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.660350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.660350 (E_RNA) where: Base-Base interactions energy: -75.308 where: short stacking energy: -72.116 Base-Backbone interact. energy: -0.031 local terms energy: -102.321947 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -148.543423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.543423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.543423 (E_RNA) where: Base-Base interactions energy: -65.086 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.108 local terms energy: -83.837795 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -143.331069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.331069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.331069 (E_RNA) where: Base-Base interactions energy: -52.152 where: short stacking energy: -52.152 Base-Backbone interact. energy: -0.015 local terms energy: -93.846494 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -148.869424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.869424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.869424 (E_RNA) where: Base-Base interactions energy: -55.033 where: short stacking energy: -53.104 Base-Backbone interact. energy: -0.042 local terms energy: -95.188760 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -140.422467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.422467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.422467 (E_RNA) where: Base-Base interactions energy: -49.461 where: short stacking energy: -49.461 Base-Backbone interact. energy: -0.153 local terms energy: -90.808238 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -104.831348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.831348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.831348 (E_RNA) where: Base-Base interactions energy: -28.240 where: short stacking energy: -23.323 Base-Backbone interact. energy: -0.129 local terms energy: -76.462964 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: 1.050 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -122.374791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.374791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.374791 (E_RNA) where: Base-Base interactions energy: -39.928 where: short stacking energy: -37.414 Base-Backbone interact. energy: 0.586 local terms energy: -83.033250 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -11.439 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -174.697878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.697878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.697878 (E_RNA) where: Base-Base interactions energy: -63.741 where: short stacking energy: -63.741 Base-Backbone interact. energy: -0.138 local terms energy: -110.819343 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -16.921 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: 2 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -178.847560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.847560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.847560 (E_RNA) where: Base-Base interactions energy: -77.495 where: short stacking energy: -73.828 Base-Backbone interact. energy: -0.032 local terms energy: -101.320394 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -150.741406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.741406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.741406 (E_RNA) where: Base-Base interactions energy: -50.189 where: short stacking energy: -50.189 Base-Backbone interact. energy: -0.055 local terms energy: -102.803046 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -148.562157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.562157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.562157 (E_RNA) where: Base-Base interactions energy: -65.654 where: short stacking energy: -63.120 Base-Backbone interact. energy: -0.047 local terms energy: -83.236343 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -135.652130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.652130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.652130 (E_RNA) where: Base-Base interactions energy: -38.539 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.020 local terms energy: -97.813581 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -145.514365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.514365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.514365 (E_RNA) where: Base-Base interactions energy: -52.896 where: short stacking energy: -52.896 Base-Backbone interact. energy: -0.014 local terms energy: -93.101487 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -126.664688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.664688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.664688 (E_RNA) where: Base-Base interactions energy: -39.627 where: short stacking energy: -39.303 Base-Backbone interact. energy: -0.257 local terms energy: -86.793438 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -8.018 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: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -102.437894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.437894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.437894 (E_RNA) where: Base-Base interactions energy: -22.459 where: short stacking energy: -22.459 Base-Backbone interact. energy: -0.033 local terms energy: -80.406313 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -187.242119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.242119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.242119 (E_RNA) where: Base-Base interactions energy: -72.715 where: short stacking energy: -61.717 Base-Backbone interact. energy: 1.448 local terms energy: -115.975309 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -190.324039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.324039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.324039 (E_RNA) where: Base-Base interactions energy: -81.995 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.103 local terms energy: -108.226219 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -152.361672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.361672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.361672 (E_RNA) where: Base-Base interactions energy: -65.938 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.027 local terms energy: -86.507351 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -150.807604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.807604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.807604 (E_RNA) where: Base-Base interactions energy: -52.724 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.102 local terms energy: -97.982481 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -141.510981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.510981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.510981 (E_RNA) where: Base-Base interactions energy: -59.681 where: short stacking energy: -51.141 Base-Backbone interact. energy: 0.090 local terms energy: -82.602441 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -112.724119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.724119 (E_RNA) where: Base-Base interactions energy: -33.478 where: short stacking energy: -25.530 Base-Backbone interact. energy: -0.665 local terms energy: -78.581126 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -107.928435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.928435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.928435 (E_RNA) where: Base-Base interactions energy: -40.754 where: short stacking energy: -40.731 Base-Backbone interact. energy: -0.209 local terms energy: -68.085178 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -98.337987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.337987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.337987 (E_RNA) where: Base-Base interactions energy: -28.308 where: short stacking energy: -21.807 Base-Backbone interact. energy: -0.157 local terms energy: -71.279599 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -178.001478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.001478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.001478 (E_RNA) where: Base-Base interactions energy: -81.158 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.147 local terms energy: -96.697338 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -11.567 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: 1 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -182.148611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.148611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.148611 (E_RNA) where: Base-Base interactions energy: -83.291 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.101 local terms energy: -98.756375 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -160.121807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.121807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.121807 (E_RNA) where: Base-Base interactions energy: -60.380 where: short stacking energy: -61.480 Base-Backbone interact. energy: 0.238 local terms energy: -100.822429 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -16.866 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: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -165.212717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.212717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.212717 (E_RNA) where: Base-Base interactions energy: -71.267 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.253 local terms energy: -93.692636 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -118.887693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.887693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.887693 (E_RNA) where: Base-Base interactions energy: -48.077 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.116 local terms energy: -70.695527 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -121.055906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.055906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.055906 (E_RNA) where: Base-Base interactions energy: -45.103 where: short stacking energy: -41.441 Base-Backbone interact. energy: -1.356 local terms energy: -75.604524 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -108.390680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.390680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.390680 (E_RNA) where: Base-Base interactions energy: -28.198 where: short stacking energy: -23.463 Base-Backbone interact. energy: -1.160 local terms energy: -79.032910 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -17.498 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: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -102.994627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.994627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.994627 (E_RNA) where: Base-Base interactions energy: -28.509 where: short stacking energy: -22.855 Base-Backbone interact. energy: -0.201 local terms energy: -77.130470 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -191.168624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.168624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.168624 (E_RNA) where: Base-Base interactions energy: -85.943 where: short stacking energy: -85.789 Base-Backbone interact. energy: -0.061 local terms energy: -105.164818 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -15.350 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: 2 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -173.315428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.315428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.315428 (E_RNA) where: Base-Base interactions energy: -67.327 where: short stacking energy: -63.234 Base-Backbone interact. energy: -0.833 local terms energy: -105.155992 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -166.221951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.221951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.221951 (E_RNA) where: Base-Base interactions energy: -75.670 where: short stacking energy: -71.178 Base-Backbone interact. energy: -0.098 local terms energy: -90.453607 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -7.419 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -160.280477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.280477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.280477 (E_RNA) where: Base-Base interactions energy: -63.253 where: short stacking energy: -62.025 Base-Backbone interact. energy: -0.076 local terms energy: -96.951160 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -10.145 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: 4 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -145.952820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.952820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.952820 (E_RNA) where: Base-Base interactions energy: -52.827 where: short stacking energy: -47.510 Base-Backbone interact. energy: -0.145 local terms energy: -93.309905 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -124.160782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.160782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.160782 (E_RNA) where: Base-Base interactions energy: -49.936 where: short stacking energy: -49.936 Base-Backbone interact. energy: -0.076 local terms energy: -74.148258 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.954 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -107.612033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.612033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.612033 (E_RNA) where: Base-Base interactions energy: -41.204 where: short stacking energy: -37.045 Base-Backbone interact. energy: -0.413 local terms energy: -66.054486 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -107.586372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.586372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.586372 (E_RNA) where: Base-Base interactions energy: -37.556 where: short stacking energy: -32.075 Base-Backbone interact. energy: -0.815 local terms energy: -69.829332 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -200.111427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.111427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.111427 (E_RNA) where: Base-Base interactions energy: -83.930 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.093 local terms energy: -116.088240 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -19.535 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: 6 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -154.193385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.193385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.193385 (E_RNA) where: Base-Base interactions energy: -71.371 where: short stacking energy: -63.235 Base-Backbone interact. energy: -0.181 local terms energy: -82.641877 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -164.866191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.866191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.866191 (E_RNA) where: Base-Base interactions energy: -72.185 where: short stacking energy: -72.185 Base-Backbone interact. energy: -0.127 local terms energy: -92.553739 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -141.622635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.622635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.622635 (E_RNA) where: Base-Base interactions energy: -61.417 where: short stacking energy: -49.399 Base-Backbone interact. energy: 0.242 local terms energy: -80.848450 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -132.710977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.710977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.710977 (E_RNA) where: Base-Base interactions energy: -47.296 where: short stacking energy: -47.296 Base-Backbone interact. energy: -0.010 local terms energy: -86.032459 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -123.016803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.016803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.016803 (E_RNA) where: Base-Base interactions energy: -43.193 where: short stacking energy: -36.201 Base-Backbone interact. energy: 0.694 local terms energy: -80.556208 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -108.790845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.790845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.790845 (E_RNA) where: Base-Base interactions energy: -35.319 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.423 local terms energy: -73.049221 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: 0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -93.275864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275864 (E_RNA) where: Base-Base interactions energy: -13.236 where: short stacking energy: -12.302 Base-Backbone interact. energy: -0.623 local terms energy: -79.416673 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: 8.173 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: 8 Temperature: 0.900000 Total energy: -196.063587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.063587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.063587 (E_RNA) where: Base-Base interactions energy: -88.215 where: short stacking energy: -76.780 Base-Backbone interact. energy: 1.261 local terms energy: -109.109831 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -170.504974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.504974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.504974 (E_RNA) where: Base-Base interactions energy: -76.095 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.091 local terms energy: -94.372991 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -150.107375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.107375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.107375 (E_RNA) where: Base-Base interactions energy: -70.533 where: short stacking energy: -46.491 Base-Backbone interact. energy: 0.094 local terms energy: -79.668201 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -134.717393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.717393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.717393 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -44.880 Base-Backbone interact. energy: -0.202 local terms energy: -87.807428 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -120.544089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.544089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.544089 (E_RNA) where: Base-Base interactions energy: -44.485 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.277 local terms energy: -76.060633 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -7.701 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: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -122.981812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.981812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.981812 (E_RNA) where: Base-Base interactions energy: -52.295 where: short stacking energy: -46.576 Base-Backbone interact. energy: 2.730 local terms energy: -73.417340 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: 2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -113.798000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.798000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.798000 (E_RNA) where: Base-Base interactions energy: -36.540 where: short stacking energy: -36.540 Base-Backbone interact. energy: -0.202 local terms energy: -77.056315 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -95.166970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.166970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.166970 (E_RNA) where: Base-Base interactions energy: -17.609 where: short stacking energy: -15.583 Base-Backbone interact. energy: -0.307 local terms energy: -77.250722 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -196.102425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.102425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.102425 (E_RNA) where: Base-Base interactions energy: -86.186 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.055 local terms energy: -110.897414 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -163.511035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.511035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.511035 (E_RNA) where: Base-Base interactions energy: -72.433 where: short stacking energy: -67.003 Base-Backbone interact. energy: 0.073 local terms energy: -92.454644 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -9.274 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: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -141.569488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.569488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.569488 (E_RNA) where: Base-Base interactions energy: -54.443 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.252 local terms energy: -86.874099 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -19.677 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -150.310379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.310379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.310379 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -57.187 Base-Backbone interact. energy: -0.979 local terms energy: -79.634208 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -113.269522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.269522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.269522 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -32.505 Base-Backbone interact. energy: -0.577 local terms energy: -73.327045 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -93.393343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.393343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.393343 (E_RNA) where: Base-Base interactions energy: -31.354 where: short stacking energy: -26.995 Base-Backbone interact. energy: -0.356 local terms energy: -61.683166 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: 0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -108.663292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.663292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.663292 (E_RNA) where: Base-Base interactions energy: -36.833 where: short stacking energy: -33.768 Base-Backbone interact. energy: 1.010 local terms energy: -72.840065 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -2.894 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -102.108368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.108368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.108368 (E_RNA) where: Base-Base interactions energy: -37.720 where: short stacking energy: -23.539 Base-Backbone interact. energy: -0.398 local terms energy: -63.990096 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -3.654 tors. eta vs tors. theta energy: 7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -185.086812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.086812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.086812 (E_RNA) where: Base-Base interactions energy: -75.903 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.156 local terms energy: -109.027257 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -192.635091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.635091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.635091 (E_RNA) where: Base-Base interactions energy: -87.069 where: short stacking energy: -86.352 Base-Backbone interact. energy: -0.104 local terms energy: -105.462087 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -17.559 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: 2 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -152.395140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.395140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.395140 (E_RNA) where: Base-Base interactions energy: -61.352 where: short stacking energy: -48.614 Base-Backbone interact. energy: -0.725 local terms energy: -91.883199 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -139.309056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.309056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.309056 (E_RNA) where: Base-Base interactions energy: -47.752 where: short stacking energy: -44.635 Base-Backbone interact. energy: -0.463 local terms energy: -91.094074 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -118.628454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.628454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.628454 (E_RNA) where: Base-Base interactions energy: -40.557 where: short stacking energy: -37.544 Base-Backbone interact. energy: -0.570 local terms energy: -79.664094 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -105.363052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.363052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.363052 (E_RNA) where: Base-Base interactions energy: -39.788 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.324 local terms energy: -65.250411 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -97.574754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.574754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.574754 (E_RNA) where: Base-Base interactions energy: -31.390 where: short stacking energy: -20.193 Base-Backbone interact. energy: -0.910 local terms energy: -65.273983 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: 8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -93.875870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.875870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.875870 (E_RNA) where: Base-Base interactions energy: -28.424 where: short stacking energy: -27.228 Base-Backbone interact. energy: -0.128 local terms energy: -65.324064 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: 2.897 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -190.267862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.267862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.267862 (E_RNA) where: Base-Base interactions energy: -74.502 where: short stacking energy: -69.355 Base-Backbone interact. energy: -0.057 local terms energy: -116.161222 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -166.889441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.889441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.889441 (E_RNA) where: Base-Base interactions energy: -78.786 where: short stacking energy: -63.796 Base-Backbone interact. energy: -0.216 local terms energy: -88.410879 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -156.404462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.404462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.404462 (E_RNA) where: Base-Base interactions energy: -62.948 where: short stacking energy: -59.727 Base-Backbone interact. energy: -0.185 local terms energy: -93.272304 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -10.616 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: 5 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -129.690076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.690076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.690076 (E_RNA) where: Base-Base interactions energy: -48.683 where: short stacking energy: -46.457 Base-Backbone interact. energy: -0.145 local terms energy: -81.847739 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: 2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -112.130964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.130964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.130964 (E_RNA) where: Base-Base interactions energy: -39.297 where: short stacking energy: -38.351 Base-Backbone interact. energy: -0.822 local terms energy: -72.350202 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -117.876009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.876009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.876009 (E_RNA) where: Base-Base interactions energy: -47.117 where: short stacking energy: -42.028 Base-Backbone interact. energy: 4.723 local terms energy: -75.482285 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -3.653 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: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -98.480440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.480440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.480440 (E_RNA) where: Base-Base interactions energy: -29.313 where: short stacking energy: -25.350 Base-Backbone interact. energy: -2.301 local terms energy: -67.855258 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: 5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -104.322129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.322129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.322129 (E_RNA) where: Base-Base interactions energy: -43.576 where: short stacking energy: -41.256 Base-Backbone interact. energy: -0.247 local terms energy: -61.546506 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: 2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -203.947840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.947840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.947840 (E_RNA) where: Base-Base interactions energy: -87.580 where: short stacking energy: -84.882 Base-Backbone interact. energy: -1.059 local terms energy: -115.309249 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -183.218813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.218813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.218813 (E_RNA) where: Base-Base interactions energy: -92.835 where: short stacking energy: -65.134 Base-Backbone interact. energy: -0.084 local terms energy: -90.299678 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -12.886 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: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -138.233385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.233385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.233385 (E_RNA) where: Base-Base interactions energy: -54.868 where: short stacking energy: -47.402 Base-Backbone interact. energy: -0.345 local terms energy: -83.021089 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -1.252 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: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -153.198050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.198050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.198050 (E_RNA) where: Base-Base interactions energy: -64.385 where: short stacking energy: -64.385 Base-Backbone interact. energy: -0.114 local terms energy: -89.466061 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -133.856177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.856177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.856177 (E_RNA) where: Base-Base interactions energy: -46.214 where: short stacking energy: -33.460 Base-Backbone interact. energy: -0.287 local terms energy: -87.354949 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: 6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -117.215516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.215516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.215516 (E_RNA) where: Base-Base interactions energy: -39.182 where: short stacking energy: -40.382 Base-Backbone interact. energy: -0.820 local terms energy: -77.708402 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.559 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: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -96.572700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.572700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.572700 (E_RNA) where: Base-Base interactions energy: -29.515 where: short stacking energy: -24.729 Base-Backbone interact. energy: -0.451 local terms energy: -66.606192 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -103.563496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.563496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.563496 (E_RNA) where: Base-Base interactions energy: -28.119 where: short stacking energy: -19.398 Base-Backbone interact. energy: -0.125 local terms energy: -75.319274 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -195.932464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.932464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.932464 (E_RNA) where: Base-Base interactions energy: -83.530 where: short stacking energy: -72.609 Base-Backbone interact. energy: -0.131 local terms energy: -112.270864 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -195.863536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.863536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.863536 (E_RNA) where: Base-Base interactions energy: -94.122 where: short stacking energy: -67.068 Base-Backbone interact. energy: -0.516 local terms energy: -101.225353 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -156.203600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.203600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.203600 (E_RNA) where: Base-Base interactions energy: -58.370 where: short stacking energy: -53.260 Base-Backbone interact. energy: -0.359 local terms energy: -97.475051 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -8.934 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: 13 Temperature: 1.092857 Total energy: -127.471565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.471565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.471565 (E_RNA) where: Base-Base interactions energy: -47.337 where: short stacking energy: -33.077 Base-Backbone interact. energy: -0.446 local terms energy: -79.688027 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -135.528705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.528705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.528705 (E_RNA) where: Base-Base interactions energy: -42.112 where: short stacking energy: -33.128 Base-Backbone interact. energy: -1.965 local terms energy: -91.882663 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -112.776636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.776636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.776636 (E_RNA) where: Base-Base interactions energy: -42.072 where: short stacking energy: -36.612 Base-Backbone interact. energy: -0.124 local terms energy: -71.590270 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -93.107185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.107185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.107185 (E_RNA) where: Base-Base interactions energy: -25.157 where: short stacking energy: -19.332 Base-Backbone interact. energy: 0.529 local terms energy: -70.874911 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: 6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -101.275933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.275933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.275933 (E_RNA) where: Base-Base interactions energy: -26.255 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.259 local terms energy: -76.699982 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -192.549926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.549926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.549926 (E_RNA) where: Base-Base interactions energy: -81.063 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.368 local terms energy: -111.444146 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -211.813505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.813505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.813505 (E_RNA) where: Base-Base interactions energy: -110.197 where: short stacking energy: -62.059 Base-Backbone interact. energy: -0.142 local terms energy: -101.474125 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -164.447275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.447275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.447275 (E_RNA) where: Base-Base interactions energy: -74.677 where: short stacking energy: -61.338 Base-Backbone interact. energy: 0.555 local terms energy: -90.325713 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -146.612702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.612702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.612702 (E_RNA) where: Base-Base interactions energy: -58.269 where: short stacking energy: -48.920 Base-Backbone interact. energy: -0.441 local terms energy: -87.902782 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -132.541873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.541873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.541873 (E_RNA) where: Base-Base interactions energy: -46.311 where: short stacking energy: -42.280 Base-Backbone interact. energy: -0.918 local terms energy: -85.313283 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -115.439649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.439649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.439649 (E_RNA) where: Base-Base interactions energy: -36.022 where: short stacking energy: -35.139 Base-Backbone interact. energy: 2.914 local terms energy: -82.331392 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -90.187907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.187907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.187907 (E_RNA) where: Base-Base interactions energy: -33.469 where: short stacking energy: -31.408 Base-Backbone interact. energy: 1.833 local terms energy: -58.551177 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: 5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -91.923501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.923501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.923501 (E_RNA) where: Base-Base interactions energy: -22.129 where: short stacking energy: -18.969 Base-Backbone interact. energy: -0.330 local terms energy: -69.464635 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: 4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -209.647915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.647915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.647915 (E_RNA) where: Base-Base interactions energy: -95.740 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.224 local terms energy: -113.683901 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -208.133382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.133382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.133382 (E_RNA) where: Base-Base interactions energy: -101.058 where: short stacking energy: -59.798 Base-Backbone interact. energy: -0.622 local terms energy: -106.453328 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -190.645728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.645728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.645728 (E_RNA) where: Base-Base interactions energy: -96.721 where: short stacking energy: -67.142 Base-Backbone interact. energy: -0.822 local terms energy: -93.102380 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -134.714050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.714050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.714050 (E_RNA) where: Base-Base interactions energy: -50.264 where: short stacking energy: -47.267 Base-Backbone interact. energy: -1.031 local terms energy: -83.419452 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -144.933077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.933077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.933077 (E_RNA) where: Base-Base interactions energy: -54.674 where: short stacking energy: -49.112 Base-Backbone interact. energy: -0.506 local terms energy: -89.752735 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -7.311 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: 7 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -119.720571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.720571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.720571 (E_RNA) where: Base-Base interactions energy: -31.017 where: short stacking energy: -25.077 Base-Backbone interact. energy: -0.511 local terms energy: -88.192861 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -15.432 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: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -114.549830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.549830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.549830 (E_RNA) where: Base-Base interactions energy: -44.407 where: short stacking energy: -35.145 Base-Backbone interact. energy: -0.056 local terms energy: -70.833517 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -9.043 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -92.728542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.728542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.728542 (E_RNA) where: Base-Base interactions energy: -22.603 where: short stacking energy: -17.891 Base-Backbone interact. energy: -0.314 local terms energy: -69.811669 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -207.930093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.930093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.930093 (E_RNA) where: Base-Base interactions energy: -97.957 where: short stacking energy: -56.133 Base-Backbone interact. energy: 0.231 local terms energy: -110.204608 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -8.264 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: 16 Temperature: 0.964286 Total energy: -218.466154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.466154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.466154 (E_RNA) where: Base-Base interactions energy: -106.605 where: short stacking energy: -82.780 Base-Backbone interact. energy: 0.527 local terms energy: -112.387928 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -183.263509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.263509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.263509 (E_RNA) where: Base-Base interactions energy: -78.534 where: short stacking energy: -69.861 Base-Backbone interact. energy: -0.660 local terms energy: -104.069094 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -133.608844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.608844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.608844 (E_RNA) where: Base-Base interactions energy: -36.453 where: short stacking energy: -35.982 Base-Backbone interact. energy: -0.954 local terms energy: -96.202048 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -107.545238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.545238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.545238 (E_RNA) where: Base-Base interactions energy: -25.007 where: short stacking energy: -24.851 Base-Backbone interact. energy: -0.664 local terms energy: -82.447016 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -119.217538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.217538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.217538 (E_RNA) where: Base-Base interactions energy: -45.063 where: short stacking energy: -43.976 Base-Backbone interact. energy: -0.241 local terms energy: -73.913806 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -103.097724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.097724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.097724 (E_RNA) where: Base-Base interactions energy: -37.508 where: short stacking energy: -22.233 Base-Backbone interact. energy: -0.339 local terms energy: -65.583965 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -103.702299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.702299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.702299 (E_RNA) where: Base-Base interactions energy: -24.445 where: short stacking energy: -23.229 Base-Backbone interact. energy: -0.292 local terms energy: -78.965325 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -12.365 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: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -219.398472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.398472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.398472 (E_RNA) where: Base-Base interactions energy: -106.048 where: short stacking energy: -73.678 Base-Backbone interact. energy: -0.668 local terms energy: -112.682832 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -233.027276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.027276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.027276 (E_RNA) where: Base-Base interactions energy: -125.665 where: short stacking energy: -81.976 Base-Backbone interact. energy: -1.468 local terms energy: -105.893459 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -213.966023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.966023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.966023 (E_RNA) where: Base-Base interactions energy: -106.783 where: short stacking energy: -57.603 Base-Backbone interact. energy: -0.249 local terms energy: -106.933838 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -141.915406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.915406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.915406 (E_RNA) where: Base-Base interactions energy: -51.132 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.234 local terms energy: -90.965279 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -113.413539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.413539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.413539 (E_RNA) where: Base-Base interactions energy: -31.302 where: short stacking energy: -25.843 Base-Backbone interact. energy: -0.388 local terms energy: -81.723322 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -128.099088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.099088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.099088 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.715 local terms energy: -84.733361 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -122.500930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.500930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.500930 (E_RNA) where: Base-Base interactions energy: -39.699 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.401 local terms energy: -84.748821 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -95.153039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.153039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.153039 (E_RNA) where: Base-Base interactions energy: -34.727 where: short stacking energy: -29.084 Base-Backbone interact. energy: -0.019 local terms energy: -60.406449 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -7.467 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: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -215.063975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.063975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.063975 (E_RNA) where: Base-Base interactions energy: -113.532 where: short stacking energy: -79.472 Base-Backbone interact. energy: -2.095 local terms energy: -99.437467 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.257 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -249.149205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.149205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.149205 (E_RNA) where: Base-Base interactions energy: -147.823 where: short stacking energy: -90.949 Base-Backbone interact. energy: -0.220 local terms energy: -101.106683 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -186.010338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.010338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.010338 (E_RNA) where: Base-Base interactions energy: -86.466 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.567 local terms energy: -99.035032 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -128.841741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.841741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.841741 (E_RNA) where: Base-Base interactions energy: -36.606 where: short stacking energy: -36.237 Base-Backbone interact. energy: -0.371 local terms energy: -91.940882 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -134.060521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.060521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.060521 (E_RNA) where: Base-Base interactions energy: -58.048 where: short stacking energy: -46.049 Base-Backbone interact. energy: -0.151 local terms energy: -75.884911 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -120.314510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.314510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.314510 (E_RNA) where: Base-Base interactions energy: -43.634 where: short stacking energy: -29.696 Base-Backbone interact. energy: -0.270 local terms energy: -76.410449 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -2.112 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: 3 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -118.541560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.541560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.541560 (E_RNA) where: Base-Base interactions energy: -39.467 where: short stacking energy: -29.679 Base-Backbone interact. energy: -0.416 local terms energy: -78.658455 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: 7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -100.042048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.042048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.042048 (E_RNA) where: Base-Base interactions energy: -35.697 where: short stacking energy: -24.187 Base-Backbone interact. energy: -1.393 local terms energy: -62.951587 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: 5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -190.974701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.974701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.974701 (E_RNA) where: Base-Base interactions energy: -95.415 where: short stacking energy: -70.698 Base-Backbone interact. energy: 0.614 local terms energy: -96.174449 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -254.024220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.024220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.024220 (E_RNA) where: Base-Base interactions energy: -149.286 where: short stacking energy: -87.312 Base-Backbone interact. energy: -0.159 local terms energy: -104.579465 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -18.647 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -181.227609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.227609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.227609 (E_RNA) where: Base-Base interactions energy: -89.813 where: short stacking energy: -52.567 Base-Backbone interact. energy: 1.623 local terms energy: -93.037847 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -147.790490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.790490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.790490 (E_RNA) where: Base-Base interactions energy: -63.804 where: short stacking energy: -51.219 Base-Backbone interact. energy: -0.816 local terms energy: -83.170548 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -121.527082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.527082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.527082 (E_RNA) where: Base-Base interactions energy: -38.913 where: short stacking energy: -35.625 Base-Backbone interact. energy: 1.140 local terms energy: -84.322048 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: 4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -106.731834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.731834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.731834 (E_RNA) where: Base-Base interactions energy: -36.372 where: short stacking energy: -24.975 Base-Backbone interact. energy: -0.517 local terms energy: -69.842869 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: 7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -92.526822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.526822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.526822 (E_RNA) where: Base-Base interactions energy: -22.124 where: short stacking energy: -13.963 Base-Backbone interact. energy: 0.188 local terms energy: -70.879184 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: 4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -94.089208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.089208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.089208 (E_RNA) where: Base-Base interactions energy: -26.829 where: short stacking energy: -21.281 Base-Backbone interact. energy: -0.940 local terms energy: -66.319962 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: 3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -246.031842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.031842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.031842 (E_RNA) where: Base-Base interactions energy: -138.857 where: short stacking energy: -78.850 Base-Backbone interact. energy: -0.965 local terms energy: -106.209768 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -173.314290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.314290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.314290 (E_RNA) where: Base-Base interactions energy: -75.520 where: short stacking energy: -60.181 Base-Backbone interact. energy: 1.821 local terms energy: -99.614871 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -10.145 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: 8 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -221.391325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.391325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.391325 (E_RNA) where: Base-Base interactions energy: -113.128 where: short stacking energy: -72.902 Base-Backbone interact. energy: -0.227 local terms energy: -108.035509 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -14.988 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: 4 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -168.611976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.611976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.611976 (E_RNA) where: Base-Base interactions energy: -75.696 where: short stacking energy: -64.332 Base-Backbone interact. energy: -0.236 local terms energy: -92.680107 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -132.920908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.920908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.920908 (E_RNA) where: Base-Base interactions energy: -42.839 where: short stacking energy: -42.316 Base-Backbone interact. energy: -0.113 local terms energy: -89.968993 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -101.721362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.721362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.721362 (E_RNA) where: Base-Base interactions energy: -29.476 where: short stacking energy: -20.722 Base-Backbone interact. energy: -0.305 local terms energy: -72.485907 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: 6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -123.733602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.733602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.733602 (E_RNA) where: Base-Base interactions energy: -60.776 where: short stacking energy: -47.821 Base-Backbone interact. energy: 3.037 local terms energy: -66.454427 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -90.179670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.179670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.179670 (E_RNA) where: Base-Base interactions energy: -26.118 where: short stacking energy: -26.118 Base-Backbone interact. energy: -0.506 local terms energy: -65.130352 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: 1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -274.169757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.169757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169757 (E_RNA) where: Base-Base interactions energy: -165.307 where: short stacking energy: -96.722 Base-Backbone interact. energy: -0.158 local terms energy: -108.705186 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -22.363 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: 8 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -223.454451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.454451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.454451 (E_RNA) where: Base-Base interactions energy: -112.226 where: short stacking energy: -69.615 Base-Backbone interact. energy: -0.989 local terms energy: -110.238821 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -23.187 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: 2 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -177.603305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.603305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.603305 (E_RNA) where: Base-Base interactions energy: -83.421 where: short stacking energy: -38.625 Base-Backbone interact. energy: -2.110 local terms energy: -92.072245 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -12.120 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -133.593730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.593730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.593730 (E_RNA) where: Base-Base interactions energy: -51.317 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.155 local terms energy: -82.355746 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -159.365414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.365414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.365414 (E_RNA) where: Base-Base interactions energy: -76.751 where: short stacking energy: -49.766 Base-Backbone interact. energy: -0.460 local terms energy: -82.153935 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -130.800736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.800736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.800736 (E_RNA) where: Base-Base interactions energy: -58.924 where: short stacking energy: -46.635 Base-Backbone interact. energy: -0.408 local terms energy: -71.469098 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -125.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.553947 (E_RNA) where: Base-Base interactions energy: -42.676 where: short stacking energy: -35.725 Base-Backbone interact. energy: -0.967 local terms energy: -81.910395 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -97.498414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.498414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.498414 (E_RNA) where: Base-Base interactions energy: -35.596 where: short stacking energy: -30.945 Base-Backbone interact. energy: -0.063 local terms energy: -61.940132 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: 5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -282.740448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.740448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.740448 (E_RNA) where: Base-Base interactions energy: -167.435 where: short stacking energy: -95.173 Base-Backbone interact. energy: -0.872 local terms energy: -114.433548 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -241.834755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.834755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.834755 (E_RNA) where: Base-Base interactions energy: -120.072 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.043 local terms energy: -121.718942 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -185.642603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.642603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.642603 (E_RNA) where: Base-Base interactions energy: -91.524 where: short stacking energy: -54.591 Base-Backbone interact. energy: -1.948 local terms energy: -92.170429 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -147.709011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.709011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.709011 (E_RNA) where: Base-Base interactions energy: -58.608 where: short stacking energy: -56.028 Base-Backbone interact. energy: 0.445 local terms energy: -90.327976 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -181.618662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.618662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.618662 (E_RNA) where: Base-Base interactions energy: -92.623 where: short stacking energy: -54.424 Base-Backbone interact. energy: -0.429 local terms energy: -89.371912 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -111.153482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.153482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.153482 (E_RNA) where: Base-Base interactions energy: -37.004 where: short stacking energy: -34.984 Base-Backbone interact. energy: 0.155 local terms energy: -74.304242 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -106.801014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.801014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.801014 (E_RNA) where: Base-Base interactions energy: -37.716 where: short stacking energy: -29.634 Base-Backbone interact. energy: 2.547 local terms energy: -72.792154 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: 7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -96.584511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.584511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.584511 (E_RNA) where: Base-Base interactions energy: -18.691 where: short stacking energy: -17.865 Base-Backbone interact. energy: -0.233 local terms energy: -77.660873 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -290.875317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.875317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.875317 (E_RNA) where: Base-Base interactions energy: -183.640 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.699 local terms energy: -106.535396 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -21.787 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: 8 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -222.449795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.449795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.449795 (E_RNA) where: Base-Base interactions energy: -119.202 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.258 local terms energy: -102.989547 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -185.977320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.977320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.977320 (E_RNA) where: Base-Base interactions energy: -100.271 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.115 local terms energy: -85.591503 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -3.990 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: 4 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -180.074930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.074930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.074930 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -57.523 Base-Backbone interact. energy: -0.353 local terms energy: -92.207574 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -130.404599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.404599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.404599 (E_RNA) where: Base-Base interactions energy: -42.402 where: short stacking energy: -42.284 Base-Backbone interact. energy: -0.047 local terms energy: -88.699713 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -16.730 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: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -134.796529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.796529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.796529 (E_RNA) where: Base-Base interactions energy: -48.233 where: short stacking energy: -41.353 Base-Backbone interact. energy: -0.247 local terms energy: -89.197977 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -106.355112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.355112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.355112 (E_RNA) where: Base-Base interactions energy: -47.673 where: short stacking energy: -37.675 Base-Backbone interact. energy: 0.739 local terms energy: -59.421171 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: 1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -97.326991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.326991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.326991 (E_RNA) where: Base-Base interactions energy: -42.431 where: short stacking energy: -32.085 Base-Backbone interact. energy: -0.479 local terms energy: -54.416981 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: 10.023 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: 24 Temperature: 0.900000 Total energy: -285.489381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.489381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.489381 (E_RNA) where: Base-Base interactions energy: -178.788 where: short stacking energy: -87.173 Base-Backbone interact. energy: 0.202 local terms energy: -107.632402 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -208.069902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.069902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.069902 (E_RNA) where: Base-Base interactions energy: -116.910 where: short stacking energy: -58.445 Base-Backbone interact. energy: 1.066 local terms energy: -92.226680 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -192.724884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.724884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.724884 (E_RNA) where: Base-Base interactions energy: -96.433 where: short stacking energy: -64.064 Base-Backbone interact. energy: -0.322 local terms energy: -95.969149 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -172.950873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.950873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.950873 (E_RNA) where: Base-Base interactions energy: -88.824 where: short stacking energy: -48.203 Base-Backbone interact. energy: 0.039 local terms energy: -84.165888 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -109.468915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.468915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.468915 (E_RNA) where: Base-Base interactions energy: -45.403 where: short stacking energy: -30.684 Base-Backbone interact. energy: -0.861 local terms energy: -64.131876 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: 6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -107.777818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.777818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.777818 (E_RNA) where: Base-Base interactions energy: -32.301 where: short stacking energy: -30.832 Base-Backbone interact. energy: -0.231 local terms energy: -75.245682 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: 3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -110.812913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.812913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.812913 (E_RNA) where: Base-Base interactions energy: -41.151 where: short stacking energy: -23.855 Base-Backbone interact. energy: -0.780 local terms energy: -68.881300 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: 5.976 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -107.721383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.721383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.721383 (E_RNA) where: Base-Base interactions energy: -36.826 where: short stacking energy: -31.468 Base-Backbone interact. energy: -0.928 local terms energy: -69.968183 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: 4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -265.218465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.218465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.218465 (E_RNA) where: Base-Base interactions energy: -161.627 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.591 local terms energy: -104.795170 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -222.715519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.715519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.715519 (E_RNA) where: Base-Base interactions energy: -111.240 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.874 local terms energy: -110.601444 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -160.425396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.425396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.425396 (E_RNA) where: Base-Base interactions energy: -83.560 where: short stacking energy: -41.350 Base-Backbone interact. energy: -0.295 local terms energy: -76.570450 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: 3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -186.619186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.619186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.619186 (E_RNA) where: Base-Base interactions energy: -87.385 where: short stacking energy: -61.382 Base-Backbone interact. energy: 1.130 local terms energy: -100.364877 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -13.333 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: 3 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -121.687617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.687617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.687617 (E_RNA) where: Base-Base interactions energy: -45.278 where: short stacking energy: -31.156 Base-Backbone interact. energy: -0.245 local terms energy: -80.011008 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: 7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -119.720425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.720425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.720425 (E_RNA) where: Base-Base interactions energy: -45.220 where: short stacking energy: -32.160 Base-Backbone interact. energy: 0.249 local terms energy: -74.749002 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: 4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -98.948308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.948308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.948308 (E_RNA) where: Base-Base interactions energy: -16.993 where: short stacking energy: -16.200 Base-Backbone interact. energy: -1.241 local terms energy: -80.714373 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: 7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -83.369723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.369723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.369723 (E_RNA) where: Base-Base interactions energy: -21.764 where: short stacking energy: -23.764 Base-Backbone interact. energy: 1.206 local terms energy: -62.811739 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: 5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -291.034694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.034694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.034694 (E_RNA) where: Base-Base interactions energy: -176.131 where: short stacking energy: -97.909 Base-Backbone interact. energy: -0.318 local terms energy: -114.585812 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -208.646624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.646624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.646624 (E_RNA) where: Base-Base interactions energy: -112.488 where: short stacking energy: -70.687 Base-Backbone interact. energy: -1.344 local terms energy: -94.814935 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -207.493845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.493845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.493845 (E_RNA) where: Base-Base interactions energy: -111.193 where: short stacking energy: -77.795 Base-Backbone interact. energy: -0.305 local terms energy: -95.996313 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -10.761 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: 26 Temperature: 1.092857 Total energy: -180.639781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.639781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.639781 (E_RNA) where: Base-Base interactions energy: -96.617 where: short stacking energy: -44.047 Base-Backbone interact. energy: -1.561 local terms energy: -82.462047 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -135.414339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.414339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.414339 (E_RNA) where: Base-Base interactions energy: -62.673 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.169 local terms energy: -72.572342 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: 4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -150.082402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.082402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.082402 (E_RNA) where: Base-Base interactions energy: -72.393 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.202 local terms energy: -77.695104 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -106.230896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.230896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.230896 (E_RNA) where: Base-Base interactions energy: -33.728 where: short stacking energy: -21.556 Base-Backbone interact. energy: 0.204 local terms energy: -72.873747 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: 7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -86.083888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.083888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.083888 (E_RNA) where: Base-Base interactions energy: -37.736 where: short stacking energy: -21.076 Base-Backbone interact. energy: 1.214 local terms energy: -49.561463 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: 11.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -284.149771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.149771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.149771 (E_RNA) where: Base-Base interactions energy: -166.373 where: short stacking energy: -91.207 Base-Backbone interact. energy: -1.238 local terms energy: -117.217128 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -218.433096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.433096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.433096 (E_RNA) where: Base-Base interactions energy: -132.699 where: short stacking energy: -76.148 Base-Backbone interact. energy: 0.280 local terms energy: -86.013934 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -191.910311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.910311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.910311 (E_RNA) where: Base-Base interactions energy: -108.570 where: short stacking energy: -55.624 Base-Backbone interact. energy: 0.146 local terms energy: -83.486361 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.774 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -197.845108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.845108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.845108 (E_RNA) where: Base-Base interactions energy: -107.005 where: short stacking energy: -59.204 Base-Backbone interact. energy: -0.406 local terms energy: -90.434170 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -153.838813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.838813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.838813 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.918 local terms energy: -84.085471 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -151.591583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.591583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.591583 (E_RNA) where: Base-Base interactions energy: -68.897 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.795 local terms energy: -82.920560 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -3.908 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -116.383281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.383281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.383281 (E_RNA) where: Base-Base interactions energy: -48.883 where: short stacking energy: -35.698 Base-Backbone interact. energy: -0.599 local terms energy: -67.099190 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -1.374 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -97.509789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.509789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.509789 (E_RNA) where: Base-Base interactions energy: -30.525 where: short stacking energy: -28.700 Base-Backbone interact. energy: -0.521 local terms energy: -70.005313 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -282.825289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.825289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.825289 (E_RNA) where: Base-Base interactions energy: -168.975 where: short stacking energy: -89.147 Base-Backbone interact. energy: 0.202 local terms energy: -114.051654 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -202.194866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.194866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.194866 (E_RNA) where: Base-Base interactions energy: -110.056 where: short stacking energy: -55.523 Base-Backbone interact. energy: 0.296 local terms energy: -92.434960 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -5.183 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: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -186.831616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.831616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.831616 (E_RNA) where: Base-Base interactions energy: -100.376 where: short stacking energy: -56.244 Base-Backbone interact. energy: 1.666 local terms energy: -88.121609 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -191.147486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.147486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.147486 (E_RNA) where: Base-Base interactions energy: -107.701 where: short stacking energy: -55.933 Base-Backbone interact. energy: -0.331 local terms energy: -83.680299 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -188.497858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.497858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.497858 (E_RNA) where: Base-Base interactions energy: -106.620 where: short stacking energy: -69.130 Base-Backbone interact. energy: -0.672 local terms energy: -81.205436 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -149.629222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.629222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.629222 (E_RNA) where: Base-Base interactions energy: -71.527 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.573 local terms energy: -77.529515 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: 5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -125.050457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.050457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.050457 (E_RNA) where: Base-Base interactions energy: -42.239 where: short stacking energy: -33.138 Base-Backbone interact. energy: -0.197 local terms energy: -82.614269 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -118.124852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.124852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.124852 (E_RNA) where: Base-Base interactions energy: -46.284 where: short stacking energy: -42.133 Base-Backbone interact. energy: -0.055 local terms energy: -71.785221 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -2.339 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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -269.551785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.551785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.551785 (E_RNA) where: Base-Base interactions energy: -153.116 where: short stacking energy: -80.513 Base-Backbone interact. energy: -0.826 local terms energy: -115.645302 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -204.600643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.600643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.600643 (E_RNA) where: Base-Base interactions energy: -108.444 where: short stacking energy: -63.432 Base-Backbone interact. energy: -0.428 local terms energy: -95.728468 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -7.367 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: 2 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -195.349040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.349040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.349040 (E_RNA) where: Base-Base interactions energy: -104.057 where: short stacking energy: -56.179 Base-Backbone interact. energy: 0.416 local terms energy: -93.865087 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -213.878304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.878304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.878304 (E_RNA) where: Base-Base interactions energy: -114.416 where: short stacking energy: -59.756 Base-Backbone interact. energy: 0.076 local terms energy: -99.537778 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -186.605388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.605388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.605388 (E_RNA) where: Base-Base interactions energy: -101.619 where: short stacking energy: -59.361 Base-Backbone interact. energy: 0.795 local terms energy: -85.781311 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -142.776558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.776558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.776558 (E_RNA) where: Base-Base interactions energy: -70.024 where: short stacking energy: -37.146 Base-Backbone interact. energy: -0.629 local terms energy: -72.124006 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: 1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -102.554000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.554000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.554000 (E_RNA) where: Base-Base interactions energy: -40.190 where: short stacking energy: -23.477 Base-Backbone interact. energy: -0.651 local terms energy: -63.042554 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: 5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -103.337564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.337564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.337564 (E_RNA) where: Base-Base interactions energy: -41.994 where: short stacking energy: -22.629 Base-Backbone interact. energy: -0.615 local terms energy: -60.728023 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -12.614 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: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -293.594735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.594735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.594735 (E_RNA) where: Base-Base interactions energy: -173.459 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.808 local terms energy: -119.413088 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -208.746893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.746893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.746893 (E_RNA) where: Base-Base interactions energy: -106.048 where: short stacking energy: -59.701 Base-Backbone interact. energy: 0.212 local terms energy: -102.911018 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -212.319267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.319267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.319267 (E_RNA) where: Base-Base interactions energy: -124.015 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.007 local terms energy: -89.173093 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -12.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -230.330170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.330170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.330170 (E_RNA) where: Base-Base interactions energy: -134.273 where: short stacking energy: -52.240 Base-Backbone interact. energy: -0.124 local terms energy: -95.933085 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -11.853 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: 4 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -184.845719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.845719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.845719 (E_RNA) where: Base-Base interactions energy: -91.417 where: short stacking energy: -43.895 Base-Backbone interact. energy: 0.006 local terms energy: -93.434319 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -151.440570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.440570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.440570 (E_RNA) where: Base-Base interactions energy: -75.718 where: short stacking energy: -39.363 Base-Backbone interact. energy: -1.214 local terms energy: -74.508649 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: 5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -113.232230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.232230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.232230 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -38.367 Base-Backbone interact. energy: -1.090 local terms energy: -76.280067 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -101.577035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.577035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.577035 (E_RNA) where: Base-Base interactions energy: -38.067 where: short stacking energy: -35.326 Base-Backbone interact. energy: 1.250 local terms energy: -65.205285 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -286.241846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.241846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.241846 (E_RNA) where: Base-Base interactions energy: -170.705 where: short stacking energy: -98.922 Base-Backbone interact. energy: 1.247 local terms energy: -116.783930 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -215.638121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.638121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.638121 (E_RNA) where: Base-Base interactions energy: -115.329 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.479 local terms energy: -100.436964 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -206.586586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.586586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.586586 (E_RNA) where: Base-Base interactions energy: -118.902 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.519 local terms energy: -87.165712 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -224.741771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.741771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.741771 (E_RNA) where: Base-Base interactions energy: -139.176 where: short stacking energy: -66.846 Base-Backbone interact. energy: -0.947 local terms energy: -87.577076 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.776 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: 2.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -191.354725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.354725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.354725 (E_RNA) where: Base-Base interactions energy: -102.298 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.241 local terms energy: -90.202706 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -17.780 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: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -149.984475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.984475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.984475 (E_RNA) where: Base-Base interactions energy: -70.369 where: short stacking energy: -40.333 Base-Backbone interact. energy: 2.544 local terms energy: -82.159979 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -5.217 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: 6 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -112.004211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.004211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.004211 (E_RNA) where: Base-Base interactions energy: -36.205 where: short stacking energy: -35.333 Base-Backbone interact. energy: 0.169 local terms energy: -75.968420 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -5.194 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -113.163259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.163259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.163259 (E_RNA) where: Base-Base interactions energy: -43.214 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.417 local terms energy: -69.748540 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: 0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -269.513202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.513202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.513202 (E_RNA) where: Base-Base interactions energy: -160.846 where: short stacking energy: -85.574 Base-Backbone interact. energy: -0.677 local terms energy: -107.989308 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.648 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -208.566516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.566516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.566516 (E_RNA) where: Base-Base interactions energy: -102.732 where: short stacking energy: -50.028 Base-Backbone interact. energy: -0.461 local terms energy: -105.373076 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -246.486338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.486338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.486338 (E_RNA) where: Base-Base interactions energy: -144.414 where: short stacking energy: -75.847 Base-Backbone interact. energy: -0.212 local terms energy: -101.861009 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -194.861021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.861021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.861021 (E_RNA) where: Base-Base interactions energy: -103.781 where: short stacking energy: -64.773 Base-Backbone interact. energy: 3.279 local terms energy: -95.480145 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -213.622661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.622661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.622661 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -70.951 Base-Backbone interact. energy: -1.176 local terms energy: -90.214051 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -9.359 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -168.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.332756 (E_RNA) where: Base-Base interactions energy: -77.626 where: short stacking energy: -39.623 Base-Backbone interact. energy: -0.120 local terms energy: -90.586328 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -103.319590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.319590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.319590 (E_RNA) where: Base-Base interactions energy: -31.097 where: short stacking energy: -23.888 Base-Backbone interact. energy: 3.106 local terms energy: -75.328239 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -103.283787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.283787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.283787 (E_RNA) where: Base-Base interactions energy: -48.059 where: short stacking energy: -29.890 Base-Backbone interact. energy: -0.687 local terms energy: -54.537835 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: 3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -257.185566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.185566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.185566 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.543 local terms energy: -105.521064 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -18.871 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: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -258.776961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.776961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.776961 (E_RNA) where: Base-Base interactions energy: -154.800 where: short stacking energy: -74.341 Base-Backbone interact. energy: -0.875 local terms energy: -103.102437 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -223.072629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.072629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.072629 (E_RNA) where: Base-Base interactions energy: -130.386 where: short stacking energy: -77.395 Base-Backbone interact. energy: -0.989 local terms energy: -91.984553 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -211.352167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.352167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.352167 (E_RNA) where: Base-Base interactions energy: -112.892 where: short stacking energy: -59.916 Base-Backbone interact. energy: -0.518 local terms energy: -99.686780 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -170.305726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.305726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.305726 (E_RNA) where: Base-Base interactions energy: -90.132 where: short stacking energy: -48.578 Base-Backbone interact. energy: -0.265 local terms energy: -79.908678 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -161.240342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.240342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.240342 (E_RNA) where: Base-Base interactions energy: -80.344 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.307 local terms energy: -80.588999 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -4.364 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: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -115.427835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.427835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.427835 (E_RNA) where: Base-Base interactions energy: -39.216 where: short stacking energy: -34.646 Base-Backbone interact. energy: 2.691 local terms energy: -78.902714 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -4.890 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: 33 Temperature: 1.350000 Total energy: -107.210269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.210269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.210269 (E_RNA) where: Base-Base interactions energy: -33.107 where: short stacking energy: -24.000 Base-Backbone interact. energy: 0.090 local terms energy: -74.193405 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: 2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -251.376219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.376219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.376219 (E_RNA) where: Base-Base interactions energy: -140.159 where: short stacking energy: -67.024 Base-Backbone interact. energy: -1.353 local terms energy: -109.921739 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -267.511876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.511876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.511876 (E_RNA) where: Base-Base interactions energy: -168.270 where: short stacking energy: -77.755 Base-Backbone interact. energy: -0.298 local terms energy: -98.944131 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -206.240018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.240018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.240018 (E_RNA) where: Base-Base interactions energy: -113.193 where: short stacking energy: -52.434 Base-Backbone interact. energy: -0.828 local terms energy: -93.349300 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -201.471709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.471709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.471709 (E_RNA) where: Base-Base interactions energy: -123.042 where: short stacking energy: -74.216 Base-Backbone interact. energy: 2.393 local terms energy: -81.862443 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -169.632779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.632779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.632779 (E_RNA) where: Base-Base interactions energy: -81.016 where: short stacking energy: -46.048 Base-Backbone interact. energy: 0.590 local terms energy: -89.206510 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -173.944767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.944767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.944767 (E_RNA) where: Base-Base interactions energy: -95.167 where: short stacking energy: -54.251 Base-Backbone interact. energy: -0.092 local terms energy: -79.700071 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -6.708 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: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -127.566955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.566955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.566955 (E_RNA) where: Base-Base interactions energy: -38.697 where: short stacking energy: -38.697 Base-Backbone interact. energy: -0.014 local terms energy: -88.855195 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -109.635561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.635561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.635561 (E_RNA) where: Base-Base interactions energy: -35.111 where: short stacking energy: -34.363 Base-Backbone interact. energy: -0.368 local terms energy: -74.156108 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -239.064496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.064496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.064496 (E_RNA) where: Base-Base interactions energy: -132.489 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.208 local terms energy: -106.367845 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -277.648637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.648637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.648637 (E_RNA) where: Base-Base interactions energy: -165.455 where: short stacking energy: -92.570 Base-Backbone interact. energy: 0.499 local terms energy: -112.692699 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -217.912029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.912029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.912029 (E_RNA) where: Base-Base interactions energy: -115.889 where: short stacking energy: -56.611 Base-Backbone interact. energy: -0.550 local terms energy: -101.472365 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -176.843533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.843533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.843533 (E_RNA) where: Base-Base interactions energy: -91.741 where: short stacking energy: -61.958 Base-Backbone interact. energy: -0.682 local terms energy: -84.420121 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -4.700 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: 35 Temperature: 1.157143 Total energy: -144.356676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.356676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.356676 (E_RNA) where: Base-Base interactions energy: -63.035 where: short stacking energy: -17.408 Base-Backbone interact. energy: -0.535 local terms energy: -80.786484 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -204.789252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.789252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.789252 (E_RNA) where: Base-Base interactions energy: -111.537 where: short stacking energy: -70.576 Base-Backbone interact. energy: -0.198 local terms energy: -93.690566 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -103.269069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.269069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.269069 (E_RNA) where: Base-Base interactions energy: -36.200 where: short stacking energy: -24.297 Base-Backbone interact. energy: -1.895 local terms energy: -66.098147 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -113.757629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.757629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.757629 (E_RNA) where: Base-Base interactions energy: -35.785 where: short stacking energy: -35.359 Base-Backbone interact. energy: -0.143 local terms energy: -77.830174 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -286.145569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.145569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.145569 (E_RNA) where: Base-Base interactions energy: -171.974 where: short stacking energy: -89.847 Base-Backbone interact. energy: -0.212 local terms energy: -114.021398 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -247.564673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.564673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.564673 (E_RNA) where: Base-Base interactions energy: -151.159 where: short stacking energy: -71.807 Base-Backbone interact. energy: -0.690 local terms energy: -95.715188 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -207.654692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.654692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654692 (E_RNA) where: Base-Base interactions energy: -112.085 where: short stacking energy: -55.253 Base-Backbone interact. energy: 0.684 local terms energy: -96.253758 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -175.280962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.280962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.280962 (E_RNA) where: Base-Base interactions energy: -86.696 where: short stacking energy: -50.573 Base-Backbone interact. energy: -0.724 local terms energy: -88.303217 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -151.390963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.390963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.390963 (E_RNA) where: Base-Base interactions energy: -78.017 where: short stacking energy: -38.091 Base-Backbone interact. energy: -0.227 local terms energy: -73.146617 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -16.002 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -156.692109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.692109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.692109 (E_RNA) where: Base-Base interactions energy: -79.442 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.252 local terms energy: -77.334201 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -115.057707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.057707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.057707 (E_RNA) where: Base-Base interactions energy: -41.903 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.438 local terms energy: -73.477101 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -94.195129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.195129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.195129 (E_RNA) where: Base-Base interactions energy: -31.820 where: short stacking energy: -28.326 Base-Backbone interact. energy: -0.305 local terms energy: -63.023182 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: 8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -298.902416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.902416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.902416 (E_RNA) where: Base-Base interactions energy: -180.761 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.125 local terms energy: -118.017121 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -236.462954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.462954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.462954 (E_RNA) where: Base-Base interactions energy: -138.037 where: short stacking energy: -67.514 Base-Backbone interact. energy: -0.343 local terms energy: -98.082750 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -12.235 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: 4 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -235.412892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.412892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.412892 (E_RNA) where: Base-Base interactions energy: -129.743 where: short stacking energy: -67.070 Base-Backbone interact. energy: -0.113 local terms energy: -105.867795 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -171.826445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.826445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.826445 (E_RNA) where: Base-Base interactions energy: -89.508 where: short stacking energy: -56.541 Base-Backbone interact. energy: -0.697 local terms energy: -82.171275 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -179.554431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.554431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.554431 (E_RNA) where: Base-Base interactions energy: -96.639 where: short stacking energy: -54.381 Base-Backbone interact. energy: -0.388 local terms energy: -82.527283 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -14.849 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -142.237935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.237935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.237935 (E_RNA) where: Base-Base interactions energy: -65.519 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.875 local terms energy: -75.843850 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -135.576569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.576569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.576569 (E_RNA) where: Base-Base interactions energy: -50.799 where: short stacking energy: -45.517 Base-Backbone interact. energy: 0.185 local terms energy: -84.962776 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -6.464 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -88.234197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.234197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.234197 (E_RNA) where: Base-Base interactions energy: -22.905 where: short stacking energy: -13.213 Base-Backbone interact. energy: 1.320 local terms energy: -66.649591 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: 7.042 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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -287.569175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.569175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.569175 (E_RNA) where: Base-Base interactions energy: -176.934 where: short stacking energy: -89.745 Base-Backbone interact. energy: 0.458 local terms energy: -111.093275 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -249.076080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.076080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.076080 (E_RNA) where: Base-Base interactions energy: -148.924 where: short stacking energy: -72.642 Base-Backbone interact. energy: -0.372 local terms energy: -99.780626 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -11.362 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -232.751161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.751161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.751161 (E_RNA) where: Base-Base interactions energy: -133.541 where: short stacking energy: -62.886 Base-Backbone interact. energy: -0.128 local terms energy: -99.682848 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -16.735 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: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -165.515851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.515851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.515851 (E_RNA) where: Base-Base interactions energy: -94.330 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.272 local terms energy: -70.914222 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: 3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -172.969934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.969934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.969934 (E_RNA) where: Base-Base interactions energy: -91.888 where: short stacking energy: -48.777 Base-Backbone interact. energy: -0.395 local terms energy: -80.687329 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -157.701515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.701515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.701515 (E_RNA) where: Base-Base interactions energy: -82.638 where: short stacking energy: -45.459 Base-Backbone interact. energy: 1.873 local terms energy: -76.936483 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -113.725587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.725587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.725587 (E_RNA) where: Base-Base interactions energy: -44.001 where: short stacking energy: -28.836 Base-Backbone interact. energy: 0.080 local terms energy: -69.804620 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -1.098 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: 38 Temperature: 1.350000 Total energy: -106.655433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.655433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.655433 (E_RNA) where: Base-Base interactions energy: -30.630 where: short stacking energy: -28.232 Base-Backbone interact. energy: 0.068 local terms energy: -76.093999 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -293.817318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.817318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.817318 (E_RNA) where: Base-Base interactions energy: -173.197 where: short stacking energy: -92.123 Base-Backbone interact. energy: -0.151 local terms energy: -120.469162 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -26.134 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -237.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.419129 (E_RNA) where: Base-Base interactions energy: -132.638 where: short stacking energy: -71.751 Base-Backbone interact. energy: -0.370 local terms energy: -104.675598 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -243.855427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.855427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.855427 (E_RNA) where: Base-Base interactions energy: -147.942 where: short stacking energy: -57.954 Base-Backbone interact. energy: 1.806 local terms energy: -97.719892 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -182.576696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.576696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.576696 (E_RNA) where: Base-Base interactions energy: -100.450 where: short stacking energy: -49.354 Base-Backbone interact. energy: -0.529 local terms energy: -81.598156 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -159.081381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.081381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.081381 (E_RNA) where: Base-Base interactions energy: -85.047 where: short stacking energy: -28.835 Base-Backbone interact. energy: -0.255 local terms energy: -73.779732 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: 0.499 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: 3 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -156.267086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.267086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.267086 (E_RNA) where: Base-Base interactions energy: -73.296 where: short stacking energy: -42.011 Base-Backbone interact. energy: -0.121 local terms energy: -82.850155 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: 3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -114.651977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.651977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.651977 (E_RNA) where: Base-Base interactions energy: -35.902 where: short stacking energy: -34.445 Base-Backbone interact. energy: -1.194 local terms energy: -78.084090 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: 4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -107.671679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.671679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.671679 (E_RNA) where: Base-Base interactions energy: -34.257 where: short stacking energy: -27.603 Base-Backbone interact. energy: -0.463 local terms energy: -72.951601 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -291.170515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.170515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.170515 (E_RNA) where: Base-Base interactions energy: -165.152 where: short stacking energy: -94.345 Base-Backbone interact. energy: -0.803 local terms energy: -125.215850 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -18.862 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -265.788740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.788740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.788740 (E_RNA) where: Base-Base interactions energy: -150.964 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.212 local terms energy: -114.612570 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -274.500545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.500545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.500545 (E_RNA) where: Base-Base interactions energy: -171.103 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.099 local terms energy: -103.298416 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -16.330 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -198.662675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.662675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.662675 (E_RNA) where: Base-Base interactions energy: -109.403 where: short stacking energy: -53.473 Base-Backbone interact. energy: 0.001 local terms energy: -89.260912 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -11.586 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: 3 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -171.246065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.246065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.246065 (E_RNA) where: Base-Base interactions energy: -89.198 where: short stacking energy: -40.149 Base-Backbone interact. energy: -0.296 local terms energy: -81.751951 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -136.598554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.598554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.598554 (E_RNA) where: Base-Base interactions energy: -63.383 where: short stacking energy: -30.735 Base-Backbone interact. energy: -0.103 local terms energy: -73.112248 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: 5.029 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: 5 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -91.740494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.740494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.740494 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -37.123 Base-Backbone interact. energy: -0.445 local terms energy: -52.931065 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -7.946 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -117.542278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.542278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.542278 (E_RNA) where: Base-Base interactions energy: -46.890 where: short stacking energy: -42.168 Base-Backbone interact. energy: 1.255 local terms energy: -73.329314 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -8.537 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: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -304.469651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.469651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.469651 (E_RNA) where: Base-Base interactions energy: -182.831 where: short stacking energy: -101.721 Base-Backbone interact. energy: -0.417 local terms energy: -121.222327 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -292.265781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.265781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.265781 (E_RNA) where: Base-Base interactions energy: -193.127 where: short stacking energy: -94.786 Base-Backbone interact. energy: -0.028 local terms energy: -99.111168 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -232.968004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.968004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.968004 (E_RNA) where: Base-Base interactions energy: -130.044 where: short stacking energy: -63.552 Base-Backbone interact. energy: 0.063 local terms energy: -103.010356 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -213.064407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.064407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.064407 (E_RNA) where: Base-Base interactions energy: -119.402 where: short stacking energy: -66.519 Base-Backbone interact. energy: -1.218 local terms energy: -92.445109 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -161.076107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.076107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.076107 (E_RNA) where: Base-Base interactions energy: -76.488 where: short stacking energy: -41.696 Base-Backbone interact. energy: -0.523 local terms energy: -84.065599 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -125.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.204354 (E_RNA) where: Base-Base interactions energy: -42.657 where: short stacking energy: -33.218 Base-Backbone interact. energy: -1.209 local terms energy: -81.338048 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: 3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -117.858191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.858191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.858191 (E_RNA) where: Base-Base interactions energy: -27.396 where: short stacking energy: -27.241 Base-Backbone interact. energy: -0.201 local terms energy: -90.261636 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -14.197 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -107.399454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.399454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.399454 (E_RNA) where: Base-Base interactions energy: -32.239 where: short stacking energy: -31.674 Base-Backbone interact. energy: -0.422 local terms energy: -74.874897 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -304.864388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.864388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.864388 (E_RNA) where: Base-Base interactions energy: -182.634 where: short stacking energy: -104.332 Base-Backbone interact. energy: -0.668 local terms energy: -123.679894 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -277.860382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.860382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.860382 (E_RNA) where: Base-Base interactions energy: -176.131 where: short stacking energy: -80.390 Base-Backbone interact. energy: 0.045 local terms energy: -101.773980 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -243.677586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.677586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.677586 (E_RNA) where: Base-Base interactions energy: -144.538 where: short stacking energy: -78.637 Base-Backbone interact. energy: 0.169 local terms energy: -99.308347 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -201.017519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.017519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.017519 (E_RNA) where: Base-Base interactions energy: -111.501 where: short stacking energy: -56.734 Base-Backbone interact. energy: -0.292 local terms energy: -89.225059 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -163.001659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.001659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.001659 (E_RNA) where: Base-Base interactions energy: -88.424 where: short stacking energy: -49.963 Base-Backbone interact. energy: -0.234 local terms energy: -74.344110 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -5.911 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: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -131.966229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.966229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.966229 (E_RNA) where: Base-Base interactions energy: -50.222 where: short stacking energy: -36.589 Base-Backbone interact. energy: -0.241 local terms energy: -81.502778 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -3.601 tors. eta vs tors. theta energy: -4.998 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: 8 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -117.869233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.869233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.869233 (E_RNA) where: Base-Base interactions energy: -36.182 where: short stacking energy: -33.660 Base-Backbone interact. energy: -2.074 local terms energy: -79.613203 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: 2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -94.911276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.911276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.911276 (E_RNA) where: Base-Base interactions energy: -30.536 where: short stacking energy: -27.139 Base-Backbone interact. energy: -0.895 local terms energy: -63.515853 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: 0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -302.634018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.634018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.634018 (E_RNA) where: Base-Base interactions energy: -182.855 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.571 local terms energy: -120.112401 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -284.389219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.389219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.389219 (E_RNA) where: Base-Base interactions energy: -173.820 where: short stacking energy: -76.482 Base-Backbone interact. energy: -0.802 local terms energy: -109.766783 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -17.736 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: 4 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -224.620107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.620107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.620107 (E_RNA) where: Base-Base interactions energy: -137.785 where: short stacking energy: -72.019 Base-Backbone interact. energy: 0.087 local terms energy: -86.922202 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -177.533103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.533103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.533103 (E_RNA) where: Base-Base interactions energy: -87.349 where: short stacking energy: -41.505 Base-Backbone interact. energy: -0.268 local terms energy: -89.915508 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -2.759 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: 43 Temperature: 1.157143 Total energy: -205.041853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.041853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.041853 (E_RNA) where: Base-Base interactions energy: -104.149 where: short stacking energy: -55.376 Base-Backbone interact. energy: 0.292 local terms energy: -101.185059 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.762 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -144.312843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.312843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.312843 (E_RNA) where: Base-Base interactions energy: -63.180 where: short stacking energy: -59.397 Base-Backbone interact. energy: 1.563 local terms energy: -82.696189 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -6.131 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: 8 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -125.858020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.858020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.858020 (E_RNA) where: Base-Base interactions energy: -35.850 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.732 local terms energy: -91.064661 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -98.942754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.942754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.942754 (E_RNA) where: Base-Base interactions energy: -25.967 where: short stacking energy: -24.246 Base-Backbone interact. energy: -0.155 local terms energy: -73.590594 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -308.021321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.021321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.021321 (E_RNA) where: Base-Base interactions energy: -187.133 where: short stacking energy: -103.797 Base-Backbone interact. energy: -0.791 local terms energy: -120.928467 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -287.147276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.147276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.147276 (E_RNA) where: Base-Base interactions energy: -185.663 where: short stacking energy: -84.317 Base-Backbone interact. energy: -0.681 local terms energy: -100.803386 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -239.585469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.585469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.585469 (E_RNA) where: Base-Base interactions energy: -144.485 where: short stacking energy: -72.156 Base-Backbone interact. energy: 0.663 local terms energy: -95.906573 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -187.791412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.791412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.791412 (E_RNA) where: Base-Base interactions energy: -90.348 where: short stacking energy: -65.039 Base-Backbone interact. energy: -0.424 local terms energy: -97.019106 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -13.039 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: 2 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -150.308429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.308429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.308429 (E_RNA) where: Base-Base interactions energy: -64.523 where: short stacking energy: -27.737 Base-Backbone interact. energy: -0.975 local terms energy: -84.809923 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -110.344952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.344952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.344952 (E_RNA) where: Base-Base interactions energy: -30.984 where: short stacking energy: -25.519 Base-Backbone interact. energy: -1.431 local terms energy: -77.929574 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: 6.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -117.491102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.491102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.491102 (E_RNA) where: Base-Base interactions energy: -39.270 where: short stacking energy: -39.270 Base-Backbone interact. energy: -0.329 local terms energy: -79.106766 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -98.152089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.152089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.152089 (E_RNA) where: Base-Base interactions energy: -25.522 where: short stacking energy: -20.783 Base-Backbone interact. energy: -0.208 local terms energy: -72.421755 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -16.923 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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -302.732845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.732845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.732845 (E_RNA) where: Base-Base interactions energy: -183.952 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.037 local terms energy: -118.743171 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -274.316628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.316628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.316628 (E_RNA) where: Base-Base interactions energy: -175.390 where: short stacking energy: -79.401 Base-Backbone interact. energy: -0.507 local terms energy: -98.420092 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -251.553263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.553263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.553263 (E_RNA) where: Base-Base interactions energy: -147.059 where: short stacking energy: -79.368 Base-Backbone interact. energy: 0.554 local terms energy: -105.048503 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -206.697085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.697085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.697085 (E_RNA) where: Base-Base interactions energy: -108.930 where: short stacking energy: -59.946 Base-Backbone interact. energy: -0.199 local terms energy: -97.568726 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -177.455197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.455197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.455197 (E_RNA) where: Base-Base interactions energy: -103.110 where: short stacking energy: -55.626 Base-Backbone interact. energy: -0.310 local terms energy: -74.034633 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -12.948 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: 5 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -153.885299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.885299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.885299 (E_RNA) where: Base-Base interactions energy: -72.121 where: short stacking energy: -46.170 Base-Backbone interact. energy: -1.036 local terms energy: -80.729219 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: 3.869 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: 45 Temperature: 1.285714 Total energy: -94.004944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.004944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.004944 (E_RNA) where: Base-Base interactions energy: -22.554 where: short stacking energy: -19.667 Base-Backbone interact. energy: -0.375 local terms energy: -75.364786 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: 6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -98.986498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.986498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.986498 (E_RNA) where: Base-Base interactions energy: -34.969 where: short stacking energy: -17.185 Base-Backbone interact. energy: -0.234 local terms energy: -63.783440 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: 7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -302.980070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.980070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.980070 (E_RNA) where: Base-Base interactions energy: -186.726 where: short stacking energy: -92.270 Base-Backbone interact. energy: -1.298 local terms energy: -114.955626 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -304.117629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.117629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.117629 (E_RNA) where: Base-Base interactions energy: -190.382 where: short stacking energy: -99.766 Base-Backbone interact. energy: -1.222 local terms energy: -112.514031 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -253.030191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.030191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.030191 (E_RNA) where: Base-Base interactions energy: -140.964 where: short stacking energy: -80.525 Base-Backbone interact. energy: -1.192 local terms energy: -110.874428 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -14.689 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -211.482256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.482256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.482256 (E_RNA) where: Base-Base interactions energy: -111.999 where: short stacking energy: -61.635 Base-Backbone interact. energy: -0.110 local terms energy: -99.373665 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -13.656 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -182.256153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.256153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.256153 (E_RNA) where: Base-Base interactions energy: -97.594 where: short stacking energy: -61.599 Base-Backbone interact. energy: 0.928 local terms energy: -85.590379 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -122.890737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.890737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.890737 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -50.911 Base-Backbone interact. energy: -0.368 local terms energy: -67.602103 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -110.924877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.924877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.924877 (E_RNA) where: Base-Base interactions energy: -30.514 where: short stacking energy: -24.953 Base-Backbone interact. energy: 1.437 local terms energy: -81.848353 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -107.453508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.453508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.453508 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -35.973 Base-Backbone interact. energy: 0.337 local terms energy: -61.065928 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: 6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -298.500999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.500999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.500999 (E_RNA) where: Base-Base interactions energy: -197.283 where: short stacking energy: -97.014 Base-Backbone interact. energy: -0.471 local terms energy: -100.746653 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -310.754616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.754616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.754616 (E_RNA) where: Base-Base interactions energy: -188.957 where: short stacking energy: -93.425 Base-Backbone interact. energy: -1.077 local terms energy: -120.835930 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -246.739371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.739371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.739371 (E_RNA) where: Base-Base interactions energy: -148.704 where: short stacking energy: -81.396 Base-Backbone interact. energy: 1.348 local terms energy: -99.383629 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -174.773190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.773190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.773190 (E_RNA) where: Base-Base interactions energy: -98.412 where: short stacking energy: -52.879 Base-Backbone interact. energy: 5.474 local terms energy: -82.694417 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -184.609546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.609546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.609546 (E_RNA) where: Base-Base interactions energy: -85.452 where: short stacking energy: -47.141 Base-Backbone interact. energy: 0.388 local terms energy: -99.545018 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -2.104 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: 6 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -102.474245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.474245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.474245 (E_RNA) where: Base-Base interactions energy: -33.387 where: short stacking energy: -29.170 Base-Backbone interact. energy: -0.500 local terms energy: -68.586384 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: 6.396 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: 5 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -107.733771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.733771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.733771 (E_RNA) where: Base-Base interactions energy: -35.184 where: short stacking energy: -29.774 Base-Backbone interact. energy: -0.423 local terms energy: -72.126464 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: 3.619 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: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -93.983208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.983208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.983208 (E_RNA) where: Base-Base interactions energy: -31.762 where: short stacking energy: -28.131 Base-Backbone interact. energy: -0.211 local terms energy: -62.010526 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: 6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -304.092207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.092207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.092207 (E_RNA) where: Base-Base interactions energy: -190.994 where: short stacking energy: -97.699 Base-Backbone interact. energy: -0.619 local terms energy: -112.478831 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -25.775 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -319.548827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.548827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.548827 (E_RNA) where: Base-Base interactions energy: -209.829 where: short stacking energy: -94.419 Base-Backbone interact. energy: -1.074 local terms energy: -108.646341 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -19.436 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -254.251877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.251877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.251877 (E_RNA) where: Base-Base interactions energy: -154.444 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.079 local terms energy: -99.728939 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -19.557 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: 2 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -155.890229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.890229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.890229 (E_RNA) where: Base-Base interactions energy: -68.690 where: short stacking energy: -38.152 Base-Backbone interact. energy: -0.999 local terms energy: -87.083863 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -167.125864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.125864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.125864 (E_RNA) where: Base-Base interactions energy: -87.080 where: short stacking energy: -48.972 Base-Backbone interact. energy: -0.689 local terms energy: -80.470383 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -118.690089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.690089 (E_RNA) where: Base-Base interactions energy: -44.076 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.183 local terms energy: -74.431497 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -110.327072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.327072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.327072 (E_RNA) where: Base-Base interactions energy: -42.172 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.517 local terms energy: -67.638080 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -12.150 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: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -101.177159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.177159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.177159 (E_RNA) where: Base-Base interactions energy: -33.497 where: short stacking energy: -27.764 Base-Backbone interact. energy: -0.138 local terms energy: -67.542064 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -313.330916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.330916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.330916 (E_RNA) where: Base-Base interactions energy: -195.319 where: short stacking energy: -96.779 Base-Backbone interact. energy: 0.498 local terms energy: -118.510065 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -25.242 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: 49 Temperature: 0.964286 Total energy: -315.223198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.223198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.223198 (E_RNA) where: Base-Base interactions energy: -215.260 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.914 local terms energy: -99.049234 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -21.878 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: 4 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -246.439264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.439264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.439264 (E_RNA) where: Base-Base interactions energy: -143.809 where: short stacking energy: -69.459 Base-Backbone interact. energy: -0.278 local terms energy: -102.352699 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -14.408 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: 3 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -193.113925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.113925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.113925 (E_RNA) where: Base-Base interactions energy: -92.226 where: short stacking energy: -48.540 Base-Backbone interact. energy: -0.378 local terms energy: -100.510059 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -150.990313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.990313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.990313 (E_RNA) where: Base-Base interactions energy: -76.651 where: short stacking energy: -42.128 Base-Backbone interact. energy: 0.396 local terms energy: -74.734763 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -134.387803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.387803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.387803 (E_RNA) where: Base-Base interactions energy: -47.260 where: short stacking energy: -33.874 Base-Backbone interact. energy: 1.643 local terms energy: -88.770866 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -120.914153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.914153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.914153 (E_RNA) where: Base-Base interactions energy: -39.446 where: short stacking energy: -30.430 Base-Backbone interact. energy: -1.103 local terms energy: -81.761056 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.307 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: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -86.593230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.593230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.593230 (E_RNA) where: Base-Base interactions energy: -27.093 where: short stacking energy: -22.092 Base-Backbone interact. energy: -0.632 local terms energy: -58.869064 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -12.433 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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -324.087893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.087893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.087893 (E_RNA) where: Base-Base interactions energy: -217.526 where: short stacking energy: -99.913 Base-Backbone interact. energy: -1.674 local terms energy: -104.888645 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -299.335679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.335679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.335679 (E_RNA) where: Base-Base interactions energy: -173.041 where: short stacking energy: -90.055 Base-Backbone interact. energy: -1.280 local terms energy: -125.015362 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -24.708 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: 4 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -237.765542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.765542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.765542 (E_RNA) where: Base-Base interactions energy: -149.240 where: short stacking energy: -67.149 Base-Backbone interact. energy: 1.288 local terms energy: -89.892142 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -186.891358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.891358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.891358 (E_RNA) where: Base-Base interactions energy: -101.360 where: short stacking energy: -60.273 Base-Backbone interact. energy: -0.235 local terms energy: -85.296344 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -164.127179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.127179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.127179 (E_RNA) where: Base-Base interactions energy: -83.378 where: short stacking energy: -52.179 Base-Backbone interact. energy: -0.463 local terms energy: -81.216624 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -111.512973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.512973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.512973 (E_RNA) where: Base-Base interactions energy: -39.147 where: short stacking energy: -27.944 Base-Backbone interact. energy: 0.469 local terms energy: -72.834623 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: 5.999 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: 5 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -97.309809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.309809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.309809 (E_RNA) where: Base-Base interactions energy: -31.011 where: short stacking energy: -30.127 Base-Backbone interact. energy: 1.994 local terms energy: -68.292415 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -8.860 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -100.526158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.526158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.526158 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.721 local terms energy: -62.592246 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: 0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -316.157706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.157706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.157706 (E_RNA) where: Base-Base interactions energy: -207.273 where: short stacking energy: -90.301 Base-Backbone interact. energy: -2.048 local terms energy: -106.836631 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -20.351 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: 7 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -296.713645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.713645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.713645 (E_RNA) where: Base-Base interactions energy: -179.213 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.367 local terms energy: -117.132878 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -25.316 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: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -256.844921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.844921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.844921 (E_RNA) where: Base-Base interactions energy: -166.090 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.367 local terms energy: -90.480445 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -185.923759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.923759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.923759 (E_RNA) where: Base-Base interactions energy: -92.131 where: short stacking energy: -51.416 Base-Backbone interact. energy: -0.955 local terms energy: -93.377108 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -169.606718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.606718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.606718 (E_RNA) where: Base-Base interactions energy: -84.805 where: short stacking energy: -47.459 Base-Backbone interact. energy: 0.093 local terms energy: -87.041434 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -116.627867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.627867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.627867 (E_RNA) where: Base-Base interactions energy: -43.594 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.678 local terms energy: -72.355083 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: 2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -112.728645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.728645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.728645 (E_RNA) where: Base-Base interactions energy: -39.576 where: short stacking energy: -32.490 Base-Backbone interact. energy: 1.009 local terms energy: -74.161552 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: 0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -102.509838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.509838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.509838 (E_RNA) where: Base-Base interactions energy: -29.147 where: short stacking energy: -22.932 Base-Backbone interact. energy: 2.175 local terms energy: -75.537852 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: 2.926 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -308.866316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.866316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.866316 (E_RNA) where: Base-Base interactions energy: -185.434 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.671 local terms energy: -122.761379 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -26.943 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: 52 Temperature: 0.964286 Total energy: -330.119424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.119424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.119424 (E_RNA) where: Base-Base interactions energy: -224.578 where: short stacking energy: -90.723 Base-Backbone interact. energy: -1.188 local terms energy: -104.352783 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -258.648691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.648691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.648691 (E_RNA) where: Base-Base interactions energy: -149.592 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.813 local terms energy: -108.244023 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -18.875 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: 3 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -196.028998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.028998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.028998 (E_RNA) where: Base-Base interactions energy: -97.570 where: short stacking energy: -57.687 Base-Backbone interact. energy: -0.031 local terms energy: -98.454634 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -160.881072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.881072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.881072 (E_RNA) where: Base-Base interactions energy: -76.094 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.411 local terms energy: -84.375856 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: 2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -114.684991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.684991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.684991 (E_RNA) where: Base-Base interactions energy: -50.645 where: short stacking energy: -29.981 Base-Backbone interact. energy: 0.141 local terms energy: -64.180904 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: 11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -111.312811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.312811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.312811 (E_RNA) where: Base-Base interactions energy: -33.147 where: short stacking energy: -31.790 Base-Backbone interact. energy: 2.290 local terms energy: -80.455687 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -103.854075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.854075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.854075 (E_RNA) where: Base-Base interactions energy: -35.080 where: short stacking energy: -31.990 Base-Backbone interact. energy: 0.180 local terms energy: -69.730283 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: 6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -319.919324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.919324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.919324 (E_RNA) where: Base-Base interactions energy: -191.562 where: short stacking energy: -100.052 Base-Backbone interact. energy: -0.877 local terms energy: -127.480722 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.121 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -320.211391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.211391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.211391 (E_RNA) where: Base-Base interactions energy: -209.989 where: short stacking energy: -84.164 Base-Backbone interact. energy: -1.676 local terms energy: -108.546219 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -247.584914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.584914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.584914 (E_RNA) where: Base-Base interactions energy: -161.743 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.311 local terms energy: -85.531051 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -202.510485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.510485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.510485 (E_RNA) where: Base-Base interactions energy: -100.189 where: short stacking energy: -60.757 Base-Backbone interact. energy: -0.350 local terms energy: -101.972413 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -149.277095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.277095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.277095 (E_RNA) where: Base-Base interactions energy: -79.298 where: short stacking energy: -44.961 Base-Backbone interact. energy: -1.343 local terms energy: -68.636119 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -121.865980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.865980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.865980 (E_RNA) where: Base-Base interactions energy: -42.346 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.547 local terms energy: -78.972479 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -114.462133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.462133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.462133 (E_RNA) where: Base-Base interactions energy: -42.559 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.532 local terms energy: -71.371515 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: 2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -90.820206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.820206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.820206 (E_RNA) where: Base-Base interactions energy: -30.865 where: short stacking energy: -26.907 Base-Backbone interact. energy: 0.456 local terms energy: -60.411472 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -9.233 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -308.455408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.455408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.455408 (E_RNA) where: Base-Base interactions energy: -188.964 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.323 local terms energy: -119.168182 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -323.727948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.727948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.727948 (E_RNA) where: Base-Base interactions energy: -215.579 where: short stacking energy: -88.221 Base-Backbone interact. energy: -1.029 local terms energy: -107.119870 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -232.562396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.562396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.562396 (E_RNA) where: Base-Base interactions energy: -149.300 where: short stacking energy: -68.036 Base-Backbone interact. energy: -0.359 local terms energy: -82.961394 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -191.484113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.484113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.484113 (E_RNA) where: Base-Base interactions energy: -103.477 where: short stacking energy: -68.491 Base-Backbone interact. energy: 1.940 local terms energy: -90.123033 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -165.947579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.947579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.947579 (E_RNA) where: Base-Base interactions energy: -73.899 where: short stacking energy: -37.965 Base-Backbone interact. energy: -0.638 local terms energy: -91.410646 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -120.268496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.268496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.268496 (E_RNA) where: Base-Base interactions energy: -52.827 where: short stacking energy: -40.048 Base-Backbone interact. energy: -0.268 local terms energy: -70.823435 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: 1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -112.489594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.489594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.489594 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -32.068 Base-Backbone interact. energy: -1.068 local terms energy: -75.164940 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -89.640714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.640714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.640714 (E_RNA) where: Base-Base interactions energy: -36.230 where: short stacking energy: -34.924 Base-Backbone interact. energy: -0.718 local terms energy: -53.866111 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -4.134 flat angles P-C4'-P energy: -11.381 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: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -307.542061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.542061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.542061 (E_RNA) where: Base-Base interactions energy: -179.544 where: short stacking energy: -103.096 Base-Backbone interact. energy: -0.583 local terms energy: -127.414663 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -27.311 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: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -313.503227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.503227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.503227 (E_RNA) where: Base-Base interactions energy: -215.811 where: short stacking energy: -94.332 Base-Backbone interact. energy: -1.154 local terms energy: -96.537836 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -257.377837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.377837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.377837 (E_RNA) where: Base-Base interactions energy: -154.831 where: short stacking energy: -79.599 Base-Backbone interact. energy: 3.013 local terms energy: -106.116259 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -125.195919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.195919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.195919 (E_RNA) where: Base-Base interactions energy: -47.431 where: short stacking energy: -36.854 Base-Backbone interact. energy: -0.200 local terms energy: -77.565093 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -0.852 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: 3 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -184.628360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.628360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.628360 (E_RNA) where: Base-Base interactions energy: -95.284 where: short stacking energy: -63.787 Base-Backbone interact. energy: -0.257 local terms energy: -89.088093 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -145.902866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.902866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.902866 (E_RNA) where: Base-Base interactions energy: -59.770 where: short stacking energy: -38.318 Base-Backbone interact. energy: 1.658 local terms energy: -87.790259 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -4.874 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: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -106.897760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.897760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.897760 (E_RNA) where: Base-Base interactions energy: -37.382 where: short stacking energy: -26.766 Base-Backbone interact. energy: 0.371 local terms energy: -71.641628 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: 2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -84.653131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.653131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.653131 (E_RNA) where: Base-Base interactions energy: -28.564 where: short stacking energy: -19.668 Base-Backbone interact. energy: 2.177 local terms energy: -58.265488 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -2.113 tors. eta vs tors. theta energy: 9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -289.483775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.483775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.483775 (E_RNA) where: Base-Base interactions energy: -171.737 where: short stacking energy: -89.563 Base-Backbone interact. energy: -0.321 local terms energy: -117.426283 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -308.328407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.328407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.328407 (E_RNA) where: Base-Base interactions energy: -198.333 where: short stacking energy: -88.553 Base-Backbone interact. energy: -0.228 local terms energy: -109.767489 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -263.286603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.286603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.286603 (E_RNA) where: Base-Base interactions energy: -173.325 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.671 local terms energy: -89.290819 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -12.375 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: 2 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -126.840634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.840634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.840634 (E_RNA) where: Base-Base interactions energy: -45.263 where: short stacking energy: -42.062 Base-Backbone interact. energy: 0.005 local terms energy: -81.835562 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -181.244187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.244187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.244187 (E_RNA) where: Base-Base interactions energy: -94.483 where: short stacking energy: -40.725 Base-Backbone interact. energy: -0.615 local terms energy: -86.146005 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -125.738728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.738728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.738728 (E_RNA) where: Base-Base interactions energy: -61.101 where: short stacking energy: -35.297 Base-Backbone interact. energy: -0.430 local terms energy: -64.207613 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -100.894793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.894793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.894793 (E_RNA) where: Base-Base interactions energy: -38.746 where: short stacking energy: -28.694 Base-Backbone interact. energy: 0.056 local terms energy: -62.205075 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -3.147 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: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -95.127754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.127754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.127754 (E_RNA) where: Base-Base interactions energy: -31.426 where: short stacking energy: -20.783 Base-Backbone interact. energy: 0.436 local terms energy: -64.845343 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: 7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -293.248971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.248971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.248971 (E_RNA) where: Base-Base interactions energy: -171.712 where: short stacking energy: -90.481 Base-Backbone interact. energy: -3.062 local terms energy: -118.475873 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -300.981153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.981153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.981153 (E_RNA) where: Base-Base interactions energy: -194.473 where: short stacking energy: -80.633 Base-Backbone interact. energy: -1.111 local terms energy: -105.397223 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -20.164 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: 4 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -223.832323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.832323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.832323 (E_RNA) where: Base-Base interactions energy: -138.758 where: short stacking energy: -60.597 Base-Backbone interact. energy: 1.394 local terms energy: -87.131581 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -171.170355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.170355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.170355 (E_RNA) where: Base-Base interactions energy: -91.515 where: short stacking energy: -48.888 Base-Backbone interact. energy: 1.166 local terms energy: -80.821557 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -122.169271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.169271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.169271 (E_RNA) where: Base-Base interactions energy: -42.147 where: short stacking energy: -38.918 Base-Backbone interact. energy: 0.556 local terms energy: -82.533057 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -2.863 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -112.823162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.823162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.823162 (E_RNA) where: Base-Base interactions energy: -41.036 where: short stacking energy: -39.084 Base-Backbone interact. energy: -0.464 local terms energy: -71.323507 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: 4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -99.537572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.537572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.537572 (E_RNA) where: Base-Base interactions energy: -28.631 where: short stacking energy: -20.349 Base-Backbone interact. energy: -0.393 local terms energy: -71.302458 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -96.270707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.270707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.270707 (E_RNA) where: Base-Base interactions energy: -37.849 where: short stacking energy: -35.909 Base-Backbone interact. energy: -0.590 local terms energy: -57.832647 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: 1.775 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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -291.076379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.076379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.076379 (E_RNA) where: Base-Base interactions energy: -183.638 where: short stacking energy: -99.217 Base-Backbone interact. energy: -3.147 local terms energy: -104.291366 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -300.500894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.500894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.500894 (E_RNA) where: Base-Base interactions energy: -188.949 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.530 local terms energy: -111.021823 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -223.384591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.384591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.384591 (E_RNA) where: Base-Base interactions energy: -135.119 where: short stacking energy: -62.520 Base-Backbone interact. energy: -0.848 local terms energy: -89.189498 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -157.832571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.832571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.832571 (E_RNA) where: Base-Base interactions energy: -83.012 where: short stacking energy: -46.976 Base-Backbone interact. energy: -0.436 local terms energy: -74.384925 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: 0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -105.248794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.248794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.248794 (E_RNA) where: Base-Base interactions energy: -30.459 where: short stacking energy: -25.333 Base-Backbone interact. energy: -0.374 local terms energy: -74.416067 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: 8.328 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -109.927412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.927412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.927412 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -38.056 Base-Backbone interact. energy: -0.228 local terms energy: -69.247988 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -106.156417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.156417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.156417 (E_RNA) where: Base-Base interactions energy: -33.497 where: short stacking energy: -28.713 Base-Backbone interact. energy: 0.871 local terms energy: -74.122406 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -12.223 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: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -104.761644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.761644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.761644 (E_RNA) where: Base-Base interactions energy: -29.420 where: short stacking energy: -25.426 Base-Backbone interact. energy: 0.151 local terms energy: -76.126409 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: 0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -308.217312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.217312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.217312 (E_RNA) where: Base-Base interactions energy: -194.649 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.010 local terms energy: -114.733383 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -316.609799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.609799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.609799 (E_RNA) where: Base-Base interactions energy: -193.957 where: short stacking energy: -86.788 Base-Backbone interact. energy: -1.161 local terms energy: -121.491021 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -23.866 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -230.214874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.214874 (E_RNA) where: Base-Base interactions energy: -134.501 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.452 local terms energy: -95.261222 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -17.682 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: 3 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -204.431856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.431856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.431856 (E_RNA) where: Base-Base interactions energy: -109.979 where: short stacking energy: -63.565 Base-Backbone interact. energy: -0.529 local terms energy: -93.923071 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -12.360 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: 59 Temperature: 1.157143 Total energy: -118.213617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.213617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.213617 (E_RNA) where: Base-Base interactions energy: -30.686 where: short stacking energy: -27.073 Base-Backbone interact. energy: 2.508 local terms energy: -91.932741 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: 3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -119.960392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.960392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.960392 (E_RNA) where: Base-Base interactions energy: -52.508 where: short stacking energy: -39.883 Base-Backbone interact. energy: 0.238 local terms energy: -67.690922 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -5.386 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: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -98.952703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.952703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.952703 (E_RNA) where: Base-Base interactions energy: -32.804 where: short stacking energy: -22.859 Base-Backbone interact. energy: -0.603 local terms energy: -65.545828 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: 2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -99.808945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.808945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.808945 (E_RNA) where: Base-Base interactions energy: -33.011 where: short stacking energy: -26.375 Base-Backbone interact. energy: 0.492 local terms energy: -69.311571 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: 6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -316.210266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.210266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.210266 (E_RNA) where: Base-Base interactions energy: -208.154 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.448 local terms energy: -107.608464 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -298.874467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.874467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.874467 (E_RNA) where: Base-Base interactions energy: -179.705 where: short stacking energy: -93.498 Base-Backbone interact. energy: 0.034 local terms energy: -119.203412 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -219.653632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.653632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.653632 (E_RNA) where: Base-Base interactions energy: -118.492 where: short stacking energy: -57.281 Base-Backbone interact. energy: -0.619 local terms energy: -100.543099 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -16.052 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -244.135750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.135750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.135750 (E_RNA) where: Base-Base interactions energy: -136.570 where: short stacking energy: -73.536 Base-Backbone interact. energy: 0.744 local terms energy: -108.479173 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -134.633135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.633135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.633135 (E_RNA) where: Base-Base interactions energy: -55.615 where: short stacking energy: -41.063 Base-Backbone interact. energy: 0.677 local terms energy: -79.695138 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -2.136 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: 60 Temperature: 1.221429 Total energy: -115.402497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.402497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.402497 (E_RNA) where: Base-Base interactions energy: -36.673 where: short stacking energy: -27.287 Base-Backbone interact. energy: -0.064 local terms energy: -80.133827 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: 4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -108.804143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.804143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.804143 (E_RNA) where: Base-Base interactions energy: -27.679 where: short stacking energy: -27.631 Base-Backbone interact. energy: -0.200 local terms energy: -80.924799 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: 4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -104.928843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.928843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.928843 (E_RNA) where: Base-Base interactions energy: -34.293 where: short stacking energy: -32.260 Base-Backbone interact. energy: -0.492 local terms energy: -70.143916 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -314.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.026068 (E_RNA) where: Base-Base interactions energy: -199.815 where: short stacking energy: -91.427 Base-Backbone interact. energy: 1.794 local terms energy: -116.005131 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -272.853997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.853997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.853997 (E_RNA) where: Base-Base interactions energy: -176.904 where: short stacking energy: -81.709 Base-Backbone interact. energy: -0.181 local terms energy: -95.769080 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -24.193 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: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -220.970581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.970581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.970581 (E_RNA) where: Base-Base interactions energy: -131.649 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.111 local terms energy: -89.210596 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -244.940188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.940188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.940188 (E_RNA) where: Base-Base interactions energy: -158.858 where: short stacking energy: -67.841 Base-Backbone interact. energy: -0.479 local terms energy: -85.602957 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -125.693977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.693977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.693977 (E_RNA) where: Base-Base interactions energy: -46.273 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.311 local terms energy: -79.109655 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -0.861 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: 6 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -109.402104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.402104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.402104 (E_RNA) where: Base-Base interactions energy: -30.604 where: short stacking energy: -27.044 Base-Backbone interact. energy: -0.411 local terms energy: -78.387898 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: 6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -85.265726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.265726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.265726 (E_RNA) where: Base-Base interactions energy: -17.571 where: short stacking energy: -15.655 Base-Backbone interact. energy: -0.538 local terms energy: -67.157025 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: 10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -96.186111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.186111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.186111 (E_RNA) where: Base-Base interactions energy: -33.561 where: short stacking energy: -32.875 Base-Backbone interact. energy: 0.105 local terms energy: -63.697660 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: 4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -320.753567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.753567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.753567 (E_RNA) where: Base-Base interactions energy: -202.398 where: short stacking energy: -87.431 Base-Backbone interact. energy: -1.402 local terms energy: -116.953310 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -17.612 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -265.772344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.772344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.772344 (E_RNA) where: Base-Base interactions energy: -172.829 where: short stacking energy: -78.911 Base-Backbone interact. energy: -0.907 local terms energy: -92.037106 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -17.801 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: 4 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -305.417916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.417916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.417916 (E_RNA) where: Base-Base interactions energy: -206.663 where: short stacking energy: -83.093 Base-Backbone interact. energy: -0.172 local terms energy: -98.582941 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -20.215 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: 3 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -197.663654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.663654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.663654 (E_RNA) where: Base-Base interactions energy: -102.854 where: short stacking energy: -57.572 Base-Backbone interact. energy: -1.058 local terms energy: -93.751819 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -8.828 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: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -123.729441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.729441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.729441 (E_RNA) where: Base-Base interactions energy: -48.130 where: short stacking energy: -46.840 Base-Backbone interact. energy: 0.114 local terms energy: -75.713156 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -110.713516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.713516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.713516 (E_RNA) where: Base-Base interactions energy: -37.689 where: short stacking energy: -31.074 Base-Backbone interact. energy: 0.642 local terms energy: -73.666897 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: 3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -105.245908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.245908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.245908 (E_RNA) where: Base-Base interactions energy: -36.735 where: short stacking energy: -18.725 Base-Backbone interact. energy: -0.240 local terms energy: -69.430080 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: 3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -90.125887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.125887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.125887 (E_RNA) where: Base-Base interactions energy: -30.567 where: short stacking energy: -22.598 Base-Backbone interact. energy: -0.261 local terms energy: -59.297894 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: 6.313 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -333.543354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.543354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.543354 (E_RNA) where: Base-Base interactions energy: -215.462 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.197 local terms energy: -117.883957 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -307.752787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.752787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.752787 (E_RNA) where: Base-Base interactions energy: -209.273 where: short stacking energy: -88.061 Base-Backbone interact. energy: -0.059 local terms energy: -98.421092 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -16.193 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -279.076454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.076454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.076454 (E_RNA) where: Base-Base interactions energy: -170.450 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.305 local terms energy: -108.321317 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -195.739069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.739069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.739069 (E_RNA) where: Base-Base interactions energy: -105.731 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.255 local terms energy: -89.752888 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -130.287682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.287682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.287682 (E_RNA) where: Base-Base interactions energy: -48.772 where: short stacking energy: -43.627 Base-Backbone interact. energy: -0.615 local terms energy: -82.128329 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -117.532232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.532232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.532232 (E_RNA) where: Base-Base interactions energy: -42.201 where: short stacking energy: -29.146 Base-Backbone interact. energy: 1.378 local terms energy: -77.001655 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: 3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -117.684014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.684014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.684014 (E_RNA) where: Base-Base interactions energy: -30.834 where: short stacking energy: -27.607 Base-Backbone interact. energy: -0.510 local terms energy: -86.340241 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -6.878 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -103.377974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.377974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.377974 (E_RNA) where: Base-Base interactions energy: -27.257 where: short stacking energy: -23.346 Base-Backbone interact. energy: 0.550 local terms energy: -76.670865 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -15.247 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: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -329.989979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.989979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.989979 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -96.866 Base-Backbone interact. energy: 0.721 local terms energy: -115.806576 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -16.400 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -304.863748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.863748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.863748 (E_RNA) where: Base-Base interactions energy: -217.989 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.405 local terms energy: -86.469558 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -296.291869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.291869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.291869 (E_RNA) where: Base-Base interactions energy: -182.066 where: short stacking energy: -87.786 Base-Backbone interact. energy: -0.515 local terms energy: -113.710800 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -207.821944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.821944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.821944 (E_RNA) where: Base-Base interactions energy: -119.313 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.511 local terms energy: -87.997558 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -111.666941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.666941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.666941 (E_RNA) where: Base-Base interactions energy: -38.377 where: short stacking energy: -22.807 Base-Backbone interact. energy: -0.327 local terms energy: -72.963332 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: 7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -147.099425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.099425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.099425 (E_RNA) where: Base-Base interactions energy: -71.331 where: short stacking energy: -45.065 Base-Backbone interact. energy: -0.297 local terms energy: -75.470755 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -8.011 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: 64 Temperature: 1.285714 Total energy: -101.226489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.226489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.226489 (E_RNA) where: Base-Base interactions energy: -23.472 where: short stacking energy: -14.479 Base-Backbone interact. energy: -1.354 local terms energy: -77.982037 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: 4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -88.108496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.108496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.108496 (E_RNA) where: Base-Base interactions energy: -25.227 where: short stacking energy: -19.129 Base-Backbone interact. energy: -1.503 local terms energy: -65.566574 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: 7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -304.165039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.165039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.165039 (E_RNA) where: Base-Base interactions energy: -204.410 where: short stacking energy: -90.279 Base-Backbone interact. energy: 0.194 local terms energy: -99.948406 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -20.345 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: 7 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -286.918217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.918217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.918217 (E_RNA) where: Base-Base interactions energy: -176.923 where: short stacking energy: -88.246 Base-Backbone interact. energy: 0.069 local terms energy: -110.064634 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -293.553753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.553753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.553753 (E_RNA) where: Base-Base interactions energy: -196.837 where: short stacking energy: -76.010 Base-Backbone interact. energy: -0.125 local terms energy: -96.591583 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -186.246046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.246046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.246046 (E_RNA) where: Base-Base interactions energy: -91.733 where: short stacking energy: -54.663 Base-Backbone interact. energy: -0.619 local terms energy: -93.893937 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -127.536679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.536679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.536679 (E_RNA) where: Base-Base interactions energy: -58.205 where: short stacking energy: -52.084 Base-Backbone interact. energy: 0.449 local terms energy: -69.921016 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -139.603592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.603592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.603592 (E_RNA) where: Base-Base interactions energy: -58.512 where: short stacking energy: -49.673 Base-Backbone interact. energy: 2.093 local terms energy: -84.967184 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -100.365192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.365192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.365192 (E_RNA) where: Base-Base interactions energy: -28.791 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.474 local terms energy: -71.099844 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: 2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -92.861558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.861558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.861558 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.392 local terms energy: -58.616985 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: 11.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -309.288004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.288004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.288004 (E_RNA) where: Base-Base interactions energy: -205.350 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.302 local terms energy: -103.636425 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -307.913977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.913977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.913977 (E_RNA) where: Base-Base interactions energy: -194.021 where: short stacking energy: -94.078 Base-Backbone interact. energy: -1.303 local terms energy: -112.589724 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -290.904374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.904374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.904374 (E_RNA) where: Base-Base interactions energy: -200.093 where: short stacking energy: -85.113 Base-Backbone interact. energy: -1.291 local terms energy: -89.520181 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -15.421 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -193.447820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.447820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.447820 (E_RNA) where: Base-Base interactions energy: -105.877 where: short stacking energy: -55.709 Base-Backbone interact. energy: 6.275 local terms energy: -93.846204 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -156.333848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.333848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.333848 (E_RNA) where: Base-Base interactions energy: -72.485 where: short stacking energy: -57.286 Base-Backbone interact. energy: -0.623 local terms energy: -83.226444 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -107.777643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.777643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.777643 (E_RNA) where: Base-Base interactions energy: -44.269 where: short stacking energy: -40.235 Base-Backbone interact. energy: -0.479 local terms energy: -63.029734 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -86.161306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.161306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.161306 (E_RNA) where: Base-Base interactions energy: -35.504 where: short stacking energy: -30.749 Base-Backbone interact. energy: 1.050 local terms energy: -51.707690 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -9.027 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: 8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -114.405746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.405746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.405746 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.465 local terms energy: -72.184294 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -12.474 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: 67 Temperature: 0.900000 Total energy: -313.590206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.590206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.590206 (E_RNA) where: Base-Base interactions energy: -191.348 where: short stacking energy: -87.068 Base-Backbone interact. energy: -1.049 local terms energy: -121.192326 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -312.628369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.628369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.628369 (E_RNA) where: Base-Base interactions energy: -215.376 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.212 local terms energy: -97.339336 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -280.819349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.819349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.819349 (E_RNA) where: Base-Base interactions energy: -167.104 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.776 local terms energy: -112.938770 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -204.005949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.005949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.005949 (E_RNA) where: Base-Base interactions energy: -111.332 where: short stacking energy: -61.589 Base-Backbone interact. energy: -0.277 local terms energy: -92.396653 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -13.065 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -117.270425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.270425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.270425 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -34.364 Base-Backbone interact. energy: -0.467 local terms energy: -82.167198 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -117.970854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.970854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.970854 (E_RNA) where: Base-Base interactions energy: -38.952 where: short stacking energy: -26.891 Base-Backbone interact. energy: -0.933 local terms energy: -78.086196 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -111.100531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.100531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.100531 (E_RNA) where: Base-Base interactions energy: -50.862 where: short stacking energy: -37.373 Base-Backbone interact. energy: -1.432 local terms energy: -58.806319 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: 1.050 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: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -99.429091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.429091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.429091 (E_RNA) where: Base-Base interactions energy: -22.150 where: short stacking energy: -22.016 Base-Backbone interact. energy: -0.392 local terms energy: -76.887108 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -11.869 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -331.561501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.561501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.561501 (E_RNA) where: Base-Base interactions energy: -225.458 where: short stacking energy: -90.232 Base-Backbone interact. energy: -1.121 local terms energy: -104.981584 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -305.781173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.781173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.781173 (E_RNA) where: Base-Base interactions energy: -193.386 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.726 local terms energy: -111.669293 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -24.605 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: 7 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -282.997602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.997602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.997602 (E_RNA) where: Base-Base interactions energy: -177.669 where: short stacking energy: -82.649 Base-Backbone interact. energy: -0.754 local terms energy: -104.574141 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -19.482 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: 68 Temperature: 1.092857 Total energy: -212.693201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.693201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.693201 (E_RNA) where: Base-Base interactions energy: -111.584 where: short stacking energy: -65.408 Base-Backbone interact. energy: -0.256 local terms energy: -100.853223 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -117.794798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.794798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.794798 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -36.482 Base-Backbone interact. energy: -0.661 local terms energy: -70.426479 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: 1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -135.933031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.933031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.933031 (E_RNA) where: Base-Base interactions energy: -62.075 where: short stacking energy: -25.470 Base-Backbone interact. energy: -0.278 local terms energy: -73.579952 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: 3.599 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: 8 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -115.232900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.232900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.232900 (E_RNA) where: Base-Base interactions energy: -54.475 where: short stacking energy: -35.523 Base-Backbone interact. energy: 0.543 local terms energy: -61.300455 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -93.754246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.754246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.754246 (E_RNA) where: Base-Base interactions energy: -31.305 where: short stacking energy: -25.698 Base-Backbone interact. energy: 1.879 local terms energy: -64.328094 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: 7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -340.014045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.014045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.014045 (E_RNA) where: Base-Base interactions energy: -236.280 where: short stacking energy: -100.663 Base-Backbone interact. energy: -1.361 local terms energy: -102.372496 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -19.038 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: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -296.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.460307 (E_RNA) where: Base-Base interactions energy: -186.736 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.749 local terms energy: -108.975079 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -21.328 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: 7 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -275.348802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.348802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.348802 (E_RNA) where: Base-Base interactions energy: -173.229 where: short stacking energy: -86.533 Base-Backbone interact. energy: -1.220 local terms energy: -100.900211 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -208.551737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.551737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.551737 (E_RNA) where: Base-Base interactions energy: -103.941 where: short stacking energy: -62.737 Base-Backbone interact. energy: -0.407 local terms energy: -104.203789 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -11.518 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: 2 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -137.826287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.826287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.826287 (E_RNA) where: Base-Base interactions energy: -48.841 where: short stacking energy: -47.028 Base-Backbone interact. energy: -0.178 local terms energy: -88.910887 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -125.767904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.767904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.767904 (E_RNA) where: Base-Base interactions energy: -52.596 where: short stacking energy: -25.892 Base-Backbone interact. energy: 2.088 local terms energy: -75.259913 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: 3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -112.575058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.575058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.575058 (E_RNA) where: Base-Base interactions energy: -32.109 where: short stacking energy: -29.977 Base-Backbone interact. energy: -0.501 local terms energy: -79.964759 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -104.788661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.788661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.788661 (E_RNA) where: Base-Base interactions energy: -38.956 where: short stacking energy: -27.411 Base-Backbone interact. energy: -0.837 local terms energy: -64.995433 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: 3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -330.487497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.487497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.487497 (E_RNA) where: Base-Base interactions energy: -221.479 where: short stacking energy: -95.414 Base-Backbone interact. energy: -1.028 local terms energy: -108.604682 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -296.221699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.221699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.221699 (E_RNA) where: Base-Base interactions energy: -191.651 where: short stacking energy: -91.787 Base-Backbone interact. energy: -0.736 local terms energy: -103.834776 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -22.786 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: 7 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -281.240520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.240520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.240520 (E_RNA) where: Base-Base interactions energy: -173.310 where: short stacking energy: -91.140 Base-Backbone interact. energy: -1.059 local terms energy: -107.133985 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -192.393544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.393544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.393544 (E_RNA) where: Base-Base interactions energy: -99.267 where: short stacking energy: -56.241 Base-Backbone interact. energy: 0.456 local terms energy: -93.582423 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -138.855129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.855129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.855129 (E_RNA) where: Base-Base interactions energy: -50.885 where: short stacking energy: -50.764 Base-Backbone interact. energy: -0.082 local terms energy: -87.888208 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -152.926138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.926138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.926138 (E_RNA) where: Base-Base interactions energy: -62.737 where: short stacking energy: -41.286 Base-Backbone interact. energy: -0.212 local terms energy: -89.977122 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -9.159 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: 5 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -117.176024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.176024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.176024 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -39.722 Base-Backbone interact. energy: -1.439 local terms energy: -61.111177 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: 7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -101.641867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.641867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.641867 (E_RNA) where: Base-Base interactions energy: -40.428 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.052 local terms energy: -62.830299 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -334.075859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.075859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.075859 (E_RNA) where: Base-Base interactions energy: -237.395 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.428 local terms energy: -96.253299 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -287.823350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.823350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.823350 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.594 local terms energy: -112.120398 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -279.864671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.864671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.864671 (E_RNA) where: Base-Base interactions energy: -166.049 where: short stacking energy: -77.700 Base-Backbone interact. energy: -2.022 local terms energy: -111.793796 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -18.682 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: 3 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -199.708573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.708573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.708573 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -58.661 Base-Backbone interact. energy: -1.060 local terms energy: -85.150804 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -126.303481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.303481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.303481 (E_RNA) where: Base-Base interactions energy: -49.773 where: short stacking energy: -44.131 Base-Backbone interact. energy: -0.301 local terms energy: -76.229812 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -145.626988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.626988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.626988 (E_RNA) where: Base-Base interactions energy: -72.078 where: short stacking energy: -37.721 Base-Backbone interact. energy: 0.400 local terms energy: -74.175722 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -115.842485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.842485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.842485 (E_RNA) where: Base-Base interactions energy: -35.317 where: short stacking energy: -31.810 Base-Backbone interact. energy: -0.655 local terms energy: -79.869927 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: 0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -93.129573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.129573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.129573 (E_RNA) where: Base-Base interactions energy: -26.892 where: short stacking energy: -23.901 Base-Backbone interact. energy: -0.319 local terms energy: -65.918562 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -341.051058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.051058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.051058 (E_RNA) where: Base-Base interactions energy: -242.886 where: short stacking energy: -96.691 Base-Backbone interact. energy: -0.259 local terms energy: -98.234321 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -267.772003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.772003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.772003 (E_RNA) where: Base-Base interactions energy: -163.956 where: short stacking energy: -70.174 Base-Backbone interact. energy: -0.876 local terms energy: -102.939941 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -13.392 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: 7 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -267.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.730156 (E_RNA) where: Base-Base interactions energy: -171.039 where: short stacking energy: -79.593 Base-Backbone interact. energy: -0.369 local terms energy: -96.321958 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -191.383640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.383640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.383640 (E_RNA) where: Base-Base interactions energy: -103.628 where: short stacking energy: -60.938 Base-Backbone interact. energy: -0.169 local terms energy: -87.586644 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -151.137141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.137141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.137141 (E_RNA) where: Base-Base interactions energy: -66.899 where: short stacking energy: -43.782 Base-Backbone interact. energy: -0.614 local terms energy: -84.156866 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -122.211422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.211422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.211422 (E_RNA) where: Base-Base interactions energy: -48.252 where: short stacking energy: -41.819 Base-Backbone interact. energy: -0.836 local terms energy: -73.124165 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -108.797447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.797447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.797447 (E_RNA) where: Base-Base interactions energy: -39.631 where: short stacking energy: -26.025 Base-Backbone interact. energy: 1.048 local terms energy: -70.214901 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -0.389 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -95.310400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.310400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.310400 (E_RNA) where: Base-Base interactions energy: -30.722 where: short stacking energy: -30.691 Base-Backbone interact. energy: 2.436 local terms energy: -69.733538 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: 2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -334.636059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.636059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.636059 (E_RNA) where: Base-Base interactions energy: -232.137 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.236 local terms energy: -102.263417 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -268.331331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.331331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.331331 (E_RNA) where: Base-Base interactions energy: -170.079 where: short stacking energy: -79.848 Base-Backbone interact. energy: -0.781 local terms energy: -97.471189 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -16.313 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: 1 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -268.174594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.174594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.174594 (E_RNA) where: Base-Base interactions energy: -173.789 where: short stacking energy: -81.994 Base-Backbone interact. energy: -0.374 local terms energy: -94.785077 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -176.511627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.511627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.511627 (E_RNA) where: Base-Base interactions energy: -84.269 where: short stacking energy: -43.769 Base-Backbone interact. energy: -0.512 local terms energy: -91.731411 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -21.289 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -169.635233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.635233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.635233 (E_RNA) where: Base-Base interactions energy: -81.854 where: short stacking energy: -50.805 Base-Backbone interact. energy: -0.245 local terms energy: -87.788362 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -109.959970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.959970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.959970 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -25.389 Base-Backbone interact. energy: -0.377 local terms energy: -74.378146 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: 3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -108.794958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.794958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.794958 (E_RNA) where: Base-Base interactions energy: -44.852 where: short stacking energy: -37.172 Base-Backbone interact. energy: -0.397 local terms energy: -63.546237 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: 0.797 tors. eta vs tors. theta energy: 6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -101.343443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.343443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.343443 (E_RNA) where: Base-Base interactions energy: -50.132 where: short stacking energy: -39.971 Base-Backbone interact. energy: 3.811 local terms energy: -56.073950 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -5.635 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -350.551307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.551307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.551307 (E_RNA) where: Base-Base interactions energy: -237.960 where: short stacking energy: -110.593 Base-Backbone interact. energy: -1.289 local terms energy: -111.301965 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -267.952398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.952398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.952398 (E_RNA) where: Base-Base interactions energy: -168.123 where: short stacking energy: -79.480 Base-Backbone interact. energy: -0.547 local terms energy: -99.282382 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -14.713 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: 1 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -268.601623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.601623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.601623 (E_RNA) where: Base-Base interactions energy: -167.577 where: short stacking energy: -75.229 Base-Backbone interact. energy: 0.881 local terms energy: -102.568903 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -181.122240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.122240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.122240 (E_RNA) where: Base-Base interactions energy: -99.642 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.732 local terms energy: -81.510200 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -164.747777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.747777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.747777 (E_RNA) where: Base-Base interactions energy: -78.233 where: short stacking energy: -47.906 Base-Backbone interact. energy: -0.817 local terms energy: -85.697623 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -106.091950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.091950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.091950 (E_RNA) where: Base-Base interactions energy: -34.673 where: short stacking energy: -32.671 Base-Backbone interact. energy: -0.361 local terms energy: -71.057480 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: 5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -112.598513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.598513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.598513 (E_RNA) where: Base-Base interactions energy: -42.123 where: short stacking energy: -25.878 Base-Backbone interact. energy: -1.609 local terms energy: -69.825339 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -95.772691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.772691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.772691 (E_RNA) where: Base-Base interactions energy: -19.838 where: short stacking energy: -12.783 Base-Backbone interact. energy: 1.221 local terms energy: -77.607978 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: 11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -358.145845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.145845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145845 (E_RNA) where: Base-Base interactions energy: -243.972 where: short stacking energy: -104.068 Base-Backbone interact. energy: -0.333 local terms energy: -113.840567 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -271.117139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.117139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.117139 (E_RNA) where: Base-Base interactions energy: -170.806 where: short stacking energy: -81.025 Base-Backbone interact. energy: 0.830 local terms energy: -101.493640 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -272.884880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.884880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.884880 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -84.417 Base-Backbone interact. energy: 0.251 local terms energy: -104.556019 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -174.599696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.599696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.599696 (E_RNA) where: Base-Base interactions energy: -92.870 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.406 local terms energy: -81.382463 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -142.582394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.582394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.582394 (E_RNA) where: Base-Base interactions energy: -68.289 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.254 local terms energy: -74.986499 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -121.665591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.665591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.665591 (E_RNA) where: Base-Base interactions energy: -43.871 where: short stacking energy: -26.719 Base-Backbone interact. energy: 0.554 local terms energy: -78.367039 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -15.094 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: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -120.360155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.360155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.360155 (E_RNA) where: Base-Base interactions energy: -64.152 where: short stacking energy: -27.940 Base-Backbone interact. energy: -0.566 local terms energy: -55.642177 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: 4.366 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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -93.239324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.239324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.239324 (E_RNA) where: Base-Base interactions energy: -37.277 where: short stacking energy: -20.161 Base-Backbone interact. energy: 0.787 local terms energy: -57.153426 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -356.309822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.309822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.309822 (E_RNA) where: Base-Base interactions energy: -243.270 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.541 local terms energy: -112.499013 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -23.144 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: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -261.484810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.484810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.484810 (E_RNA) where: Base-Base interactions energy: -164.252 where: short stacking energy: -74.042 Base-Backbone interact. energy: -1.115 local terms energy: -96.536628 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -263.922701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.922701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.922701 (E_RNA) where: Base-Base interactions energy: -170.932 where: short stacking energy: -79.302 Base-Backbone interact. energy: -2.183 local terms energy: -90.807489 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -18.926 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: 3 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -195.318368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.318368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.318368 (E_RNA) where: Base-Base interactions energy: -103.857 where: short stacking energy: -64.337 Base-Backbone interact. energy: -0.271 local terms energy: -91.191006 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -16.787 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: 6 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -153.857797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.857797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.857797 (E_RNA) where: Base-Base interactions energy: -78.671 where: short stacking energy: -50.415 Base-Backbone interact. energy: -0.903 local terms energy: -74.392179 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -105.739299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.739299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.739299 (E_RNA) where: Base-Base interactions energy: -29.947 where: short stacking energy: -29.435 Base-Backbone interact. energy: 0.937 local terms energy: -76.729218 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -103.773569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.773569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.773569 (E_RNA) where: Base-Base interactions energy: -29.552 where: short stacking energy: -26.569 Base-Backbone interact. energy: -0.388 local terms energy: -74.769035 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: 5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -91.502284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.502284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.502284 (E_RNA) where: Base-Base interactions energy: -32.370 where: short stacking energy: -20.053 Base-Backbone interact. energy: 0.555 local terms energy: -59.743131 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: 5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -353.515055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.515055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.515055 (E_RNA) where: Base-Base interactions energy: -245.004 where: short stacking energy: -106.746 Base-Backbone interact. energy: -0.506 local terms energy: -108.005207 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -23.907 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: 77 Temperature: 0.964286 Total energy: -285.314230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.314230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.314230 (E_RNA) where: Base-Base interactions energy: -175.843 where: short stacking energy: -80.792 Base-Backbone interact. energy: -1.365 local terms energy: -108.105771 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -267.671222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.671222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.671222 (E_RNA) where: Base-Base interactions energy: -170.839 where: short stacking energy: -75.923 Base-Backbone interact. energy: -0.191 local terms energy: -96.641131 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -212.412924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.412924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.412924 (E_RNA) where: Base-Base interactions energy: -116.165 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.304 local terms energy: -96.459011 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -158.192103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.192103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.192103 (E_RNA) where: Base-Base interactions energy: -72.995 where: short stacking energy: -41.876 Base-Backbone interact. energy: -0.841 local terms energy: -84.385770 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -147.810638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.810638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.810638 (E_RNA) where: Base-Base interactions energy: -62.751 where: short stacking energy: -47.720 Base-Backbone interact. energy: -0.551 local terms energy: -85.859098 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -114.413797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.413797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.413797 (E_RNA) where: Base-Base interactions energy: -42.985 where: short stacking energy: -30.453 Base-Backbone interact. energy: -1.087 local terms energy: -70.341292 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -94.239156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.239156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.239156 (E_RNA) where: Base-Base interactions energy: -37.342 where: short stacking energy: -31.623 Base-Backbone interact. energy: 1.921 local terms energy: -58.817744 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: 3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -363.332618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.332618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.332618 (E_RNA) where: Base-Base interactions energy: -245.088 where: short stacking energy: -96.083 Base-Backbone interact. energy: -0.781 local terms energy: -117.463520 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -284.622970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.622970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.622970 (E_RNA) where: Base-Base interactions energy: -182.652 where: short stacking energy: -90.619 Base-Backbone interact. energy: -0.898 local terms energy: -101.073132 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -263.113333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.113333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.113333 (E_RNA) where: Base-Base interactions energy: -166.285 where: short stacking energy: -75.707 Base-Backbone interact. energy: -0.316 local terms energy: -96.513171 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -209.351869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.351869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.351869 (E_RNA) where: Base-Base interactions energy: -115.783 where: short stacking energy: -56.893 Base-Backbone interact. energy: -0.475 local terms energy: -93.094368 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.699 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -167.849378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.849378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.849378 (E_RNA) where: Base-Base interactions energy: -76.808 where: short stacking energy: -50.582 Base-Backbone interact. energy: -0.298 local terms energy: -90.743213 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -132.546916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.546916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.546916 (E_RNA) where: Base-Base interactions energy: -49.954 where: short stacking energy: -34.299 Base-Backbone interact. energy: 2.905 local terms energy: -85.497399 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -129.085025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.085025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.085025 (E_RNA) where: Base-Base interactions energy: -48.122 where: short stacking energy: -40.979 Base-Backbone interact. energy: 0.376 local terms energy: -81.339735 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -91.575419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.575419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.575419 (E_RNA) where: Base-Base interactions energy: -32.819 where: short stacking energy: -20.862 Base-Backbone interact. energy: -0.722 local terms energy: -58.034671 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: 10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -351.923584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.923584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.923584 (E_RNA) where: Base-Base interactions energy: -236.308 where: short stacking energy: -91.488 Base-Backbone interact. energy: -0.291 local terms energy: -115.324699 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -21.768 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: 79 Temperature: 0.964286 Total energy: -294.032588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.032588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.032588 (E_RNA) where: Base-Base interactions energy: -181.801 where: short stacking energy: -81.960 Base-Backbone interact. energy: -0.783 local terms energy: -112.114184 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -256.866887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.866887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.866887 (E_RNA) where: Base-Base interactions energy: -163.004 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.291 local terms energy: -93.571261 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -16.154 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: 3 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -239.345475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.345475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.345475 (E_RNA) where: Base-Base interactions energy: -125.963 where: short stacking energy: -77.711 Base-Backbone interact. energy: -0.869 local terms energy: -112.513386 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -159.998751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.998751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.998751 (E_RNA) where: Base-Base interactions energy: -75.719 where: short stacking energy: -41.866 Base-Backbone interact. energy: -0.473 local terms energy: -83.806819 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -131.216221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.216221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.216221 (E_RNA) where: Base-Base interactions energy: -44.480 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.320 local terms energy: -86.416875 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -116.300627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.300627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.300627 (E_RNA) where: Base-Base interactions energy: -43.167 where: short stacking energy: -35.314 Base-Backbone interact. energy: -0.790 local terms energy: -72.343112 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: 0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -117.568424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.568424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.568424 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.414 local terms energy: -70.118997 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -1.474 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -355.066456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.066456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.066456 (E_RNA) where: Base-Base interactions energy: -242.190 where: short stacking energy: -98.957 Base-Backbone interact. energy: -0.439 local terms energy: -112.438195 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -23.214 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: 7 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -310.026252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.026252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.026252 (E_RNA) where: Base-Base interactions energy: -199.117 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.621 local terms energy: -110.287680 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -253.595687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.595687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.595687 (E_RNA) where: Base-Base interactions energy: -156.112 where: short stacking energy: -63.171 Base-Backbone interact. energy: -0.684 local terms energy: -96.799994 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -17.811 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: 3 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -218.163174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.163174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.163174 (E_RNA) where: Base-Base interactions energy: -115.465 where: short stacking energy: -72.014 Base-Backbone interact. energy: -1.154 local terms energy: -101.544082 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -161.372339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.372339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.372339 (E_RNA) where: Base-Base interactions energy: -73.496 where: short stacking energy: -56.477 Base-Backbone interact. energy: -0.143 local terms energy: -87.734080 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -130.477629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.477629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.477629 (E_RNA) where: Base-Base interactions energy: -52.432 where: short stacking energy: -42.827 Base-Backbone interact. energy: -0.278 local terms energy: -77.767682 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -2.303 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -91.827679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.827679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.827679 (E_RNA) where: Base-Base interactions energy: -28.024 where: short stacking energy: -12.428 Base-Backbone interact. energy: 0.158 local terms energy: -64.474908 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: 12.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -118.680580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.680580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.680580 (E_RNA) where: Base-Base interactions energy: -45.141 where: short stacking energy: -36.370 Base-Backbone interact. energy: -0.615 local terms energy: -74.994133 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -342.418501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.418501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.418501 (E_RNA) where: Base-Base interactions energy: -233.765 where: short stacking energy: -100.025 Base-Backbone interact. energy: -1.059 local terms energy: -107.595169 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -302.535204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.535204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.535204 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -96.919 Base-Backbone interact. energy: -0.612 local terms energy: -113.237000 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -268.383981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.383981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.383981 (E_RNA) where: Base-Base interactions energy: -175.452 where: short stacking energy: -66.260 Base-Backbone interact. energy: -0.922 local terms energy: -92.009519 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -206.411817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.411817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.411817 (E_RNA) where: Base-Base interactions energy: -111.421 where: short stacking energy: -63.982 Base-Backbone interact. energy: -0.570 local terms energy: -94.420578 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -165.541872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.541872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.541872 (E_RNA) where: Base-Base interactions energy: -75.381 where: short stacking energy: -43.993 Base-Backbone interact. energy: -1.077 local terms energy: -89.084482 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -120.886065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.886065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.886065 (E_RNA) where: Base-Base interactions energy: -46.844 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.531 local terms energy: -77.270101 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -113.475737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.475737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.475737 (E_RNA) where: Base-Base interactions energy: -36.931 where: short stacking energy: -33.645 Base-Backbone interact. energy: -0.896 local terms energy: -76.833942 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -11.405 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: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -104.938748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.938748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.938748 (E_RNA) where: Base-Base interactions energy: -45.830 where: short stacking energy: -33.726 Base-Backbone interact. energy: -1.557 local terms energy: -58.310221 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -2.525 tors. eta vs tors. theta energy: 5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -345.511228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.511228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.511228 (E_RNA) where: Base-Base interactions energy: -239.811 where: short stacking energy: -98.947 Base-Backbone interact. energy: -1.137 local terms energy: -104.562734 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -298.886411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.886411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.886411 (E_RNA) where: Base-Base interactions energy: -178.914 where: short stacking energy: -89.391 Base-Backbone interact. energy: -1.926 local terms energy: -118.510586 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -274.042440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.042440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.042440 (E_RNA) where: Base-Base interactions energy: -182.277 where: short stacking energy: -74.536 Base-Backbone interact. energy: -0.205 local terms energy: -91.560714 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -184.946748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.946748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.946748 (E_RNA) where: Base-Base interactions energy: -101.100 where: short stacking energy: -52.652 Base-Backbone interact. energy: 1.069 local terms energy: -84.916313 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -129.953759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.953759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.953759 (E_RNA) where: Base-Base interactions energy: -43.608 where: short stacking energy: -31.037 Base-Backbone interact. energy: -0.182 local terms energy: -86.163070 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -128.508289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.508289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.508289 (E_RNA) where: Base-Base interactions energy: -63.944 where: short stacking energy: -35.135 Base-Backbone interact. energy: 0.089 local terms energy: -64.653447 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: 2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -92.163051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.163051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.163051 (E_RNA) where: Base-Base interactions energy: -21.366 where: short stacking energy: -19.294 Base-Backbone interact. energy: -0.346 local terms energy: -70.451813 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: 10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -108.852449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.852449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.852449 (E_RNA) where: Base-Base interactions energy: -41.717 where: short stacking energy: -35.251 Base-Backbone interact. energy: 1.160 local terms energy: -68.295226 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -372.052945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.052945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.052945 (E_RNA) where: Base-Base interactions energy: -263.699 where: short stacking energy: -106.466 Base-Backbone interact. energy: -0.166 local terms energy: -108.187517 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -305.223898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.223898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.223898 (E_RNA) where: Base-Base interactions energy: -194.700 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.705 local terms energy: -109.819500 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -259.869475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.869475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.869475 (E_RNA) where: Base-Base interactions energy: -167.189 where: short stacking energy: -66.570 Base-Backbone interact. energy: -0.818 local terms energy: -91.957784 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -139.366433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.366433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.366433 (E_RNA) where: Base-Base interactions energy: -45.943 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.595 local terms energy: -93.211109 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -182.343326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.343326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.343326 (E_RNA) where: Base-Base interactions energy: -104.301 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.741 local terms energy: -77.301889 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -168.709293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.709293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.709293 (E_RNA) where: Base-Base interactions energy: -92.494 where: short stacking energy: -53.067 Base-Backbone interact. energy: -0.011 local terms energy: -76.203739 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -104.674647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.674647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.674647 (E_RNA) where: Base-Base interactions energy: -38.845 where: short stacking energy: -30.929 Base-Backbone interact. energy: -0.396 local terms energy: -67.041649 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: 10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -96.799802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.799802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.799802 (E_RNA) where: Base-Base interactions energy: -35.350 where: short stacking energy: -26.233 Base-Backbone interact. energy: 3.477 local terms energy: -64.926617 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: 8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -379.712650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.712650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.712650 (E_RNA) where: Base-Base interactions energy: -265.256 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.609 local terms energy: -114.342203 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -298.669406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.669406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.669406 (E_RNA) where: Base-Base interactions energy: -178.955 where: short stacking energy: -83.239 Base-Backbone interact. energy: -1.344 local terms energy: -118.370690 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -22.458 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: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -269.411334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.411334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.411334 (E_RNA) where: Base-Base interactions energy: -168.972 where: short stacking energy: -68.178 Base-Backbone interact. energy: -2.092 local terms energy: -98.347308 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -142.178297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.178297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.178297 (E_RNA) where: Base-Base interactions energy: -46.667 where: short stacking energy: -45.739 Base-Backbone interact. energy: 0.294 local terms energy: -95.805275 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -19.674 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -182.781425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.781425 (E_RNA) where: Base-Base interactions energy: -96.031 where: short stacking energy: -54.537 Base-Backbone interact. energy: 0.080 local terms energy: -86.830528 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -155.915197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.915197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.915197 (E_RNA) where: Base-Base interactions energy: -88.043 where: short stacking energy: -49.012 Base-Backbone interact. energy: 1.059 local terms energy: -68.931414 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -9.695 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -112.610806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.610806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.610806 (E_RNA) where: Base-Base interactions energy: -41.938 where: short stacking energy: -41.938 Base-Backbone interact. energy: -0.345 local terms energy: -73.340032 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: 5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -83.758003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.758003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.758003 (E_RNA) where: Base-Base interactions energy: -21.344 where: short stacking energy: -15.340 Base-Backbone interact. energy: -0.992 local terms energy: -61.421759 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: 10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -372.751867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.751867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.751867 (E_RNA) where: Base-Base interactions energy: -269.496 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.506 local terms energy: -102.956211 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -293.244555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.244555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.244555 (E_RNA) where: Base-Base interactions energy: -181.356 where: short stacking energy: -86.021 Base-Backbone interact. energy: -0.260 local terms energy: -111.628729 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -20.148 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: 1 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -270.627748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.627748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.627748 (E_RNA) where: Base-Base interactions energy: -176.467 where: short stacking energy: -69.369 Base-Backbone interact. energy: 0.237 local terms energy: -94.398264 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.735 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: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -203.263835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.263835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.263835 (E_RNA) where: Base-Base interactions energy: -119.596 where: short stacking energy: -64.304 Base-Backbone interact. energy: 0.429 local terms energy: -84.096594 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -104.568411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.568411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.568411 (E_RNA) where: Base-Base interactions energy: -37.330 where: short stacking energy: -32.047 Base-Backbone interact. energy: -1.483 local terms energy: -65.755128 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -143.304646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.304646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.304646 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -28.417 Base-Backbone interact. energy: 3.669 local terms energy: -78.164404 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: 0.481 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -112.320834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.320834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.320834 (E_RNA) where: Base-Base interactions energy: -29.806 where: short stacking energy: -23.908 Base-Backbone interact. energy: -0.261 local terms energy: -82.253766 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: 4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -110.651993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.651993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.651993 (E_RNA) where: Base-Base interactions energy: -35.134 where: short stacking energy: -18.921 Base-Backbone interact. energy: 1.063 local terms energy: -76.580983 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: 4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -383.563741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.563741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.563741 (E_RNA) where: Base-Base interactions energy: -260.097 where: short stacking energy: -107.176 Base-Backbone interact. energy: -0.504 local terms energy: -122.962555 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -25.354 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -284.280693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.280693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.280693 (E_RNA) where: Base-Base interactions energy: -172.200 where: short stacking energy: -79.021 Base-Backbone interact. energy: -0.498 local terms energy: -111.650489 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -280.346559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.346559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.346559 (E_RNA) where: Base-Base interactions energy: -176.533 where: short stacking energy: -64.465 Base-Backbone interact. energy: -0.575 local terms energy: -103.237784 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -213.193315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.193315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.193315 (E_RNA) where: Base-Base interactions energy: -128.896 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.296 local terms energy: -84.295333 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -181.155741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.155741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.155741 (E_RNA) where: Base-Base interactions energy: -91.673 where: short stacking energy: -54.202 Base-Backbone interact. energy: -0.351 local terms energy: -89.435502 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -99.437629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.437629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.437629 (E_RNA) where: Base-Base interactions energy: -33.674 where: short stacking energy: -9.219 Base-Backbone interact. energy: -0.370 local terms energy: -65.393627 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: 7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -90.510572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.510572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.510572 (E_RNA) where: Base-Base interactions energy: -24.640 where: short stacking energy: -22.286 Base-Backbone interact. energy: -0.843 local terms energy: -65.027748 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: 4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -96.295456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.295456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.295456 (E_RNA) where: Base-Base interactions energy: -41.488 where: short stacking energy: -23.641 Base-Backbone interact. energy: -0.892 local terms energy: -53.915143 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: 6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -372.324176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.324176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.324176 (E_RNA) where: Base-Base interactions energy: -261.354 where: short stacking energy: -104.452 Base-Backbone interact. energy: 0.103 local terms energy: -111.073360 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.779 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -285.113507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.113507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.113507 (E_RNA) where: Base-Base interactions energy: -187.754 where: short stacking energy: -76.270 Base-Backbone interact. energy: -0.059 local terms energy: -97.301150 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -281.587470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.587470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.587470 (E_RNA) where: Base-Base interactions energy: -168.565 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.680 local terms energy: -112.342601 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -21.589 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: 6 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -217.926918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.926918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.926918 (E_RNA) where: Base-Base interactions energy: -133.402 where: short stacking energy: -74.174 Base-Backbone interact. energy: -1.014 local terms energy: -88.533982 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -12.624 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: 5.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -175.020903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.020903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.020903 (E_RNA) where: Base-Base interactions energy: -99.480 where: short stacking energy: -40.846 Base-Backbone interact. energy: 0.433 local terms energy: -75.974427 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -105.274921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.274921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274921 (E_RNA) where: Base-Base interactions energy: -45.957 where: short stacking energy: -25.749 Base-Backbone interact. energy: -0.373 local terms energy: -58.944543 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: 6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -116.450390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.450390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.450390 (E_RNA) where: Base-Base interactions energy: -39.626 where: short stacking energy: -37.475 Base-Backbone interact. energy: 1.269 local terms energy: -80.071282 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -85.480494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.480494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.480494 (E_RNA) where: Base-Base interactions energy: -29.849 where: short stacking energy: -26.610 Base-Backbone interact. energy: -0.749 local terms energy: -54.899697 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: 8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -374.501457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.501457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.501457 (E_RNA) where: Base-Base interactions energy: -263.406 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.098 local terms energy: -112.335898 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -293.083557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.083557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.083557 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -77.695 Base-Backbone interact. energy: -1.624 local terms energy: -90.349296 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -13.986 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: 7 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -291.149306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.149306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.149306 (E_RNA) where: Base-Base interactions energy: -176.715 where: short stacking energy: -74.459 Base-Backbone interact. energy: -0.562 local terms energy: -113.872326 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -206.369865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.369865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.369865 (E_RNA) where: Base-Base interactions energy: -112.610 where: short stacking energy: -58.488 Base-Backbone interact. energy: 0.518 local terms energy: -94.278016 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -201.855511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.855511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.855511 (E_RNA) where: Base-Base interactions energy: -117.150 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.360 local terms energy: -84.345384 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -119.718445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.718445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.718445 (E_RNA) where: Base-Base interactions energy: -49.563 where: short stacking energy: -29.774 Base-Backbone interact. energy: -0.269 local terms energy: -69.887345 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -96.589975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.589975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.589975 (E_RNA) where: Base-Base interactions energy: -26.366 where: short stacking energy: -26.203 Base-Backbone interact. energy: -1.143 local terms energy: -69.687199 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: 6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -89.429239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.429239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.429239 (E_RNA) where: Base-Base interactions energy: -30.970 where: short stacking energy: -13.084 Base-Backbone interact. energy: -2.954 local terms energy: -55.505034 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: 11.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -374.857205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.857205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.857205 (E_RNA) where: Base-Base interactions energy: -258.224 where: short stacking energy: -104.426 Base-Backbone interact. energy: -0.205 local terms energy: -116.552931 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -306.055290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.055290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.055290 (E_RNA) where: Base-Base interactions energy: -195.669 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.824 local terms energy: -109.561995 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -285.950606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.950606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.950606 (E_RNA) where: Base-Base interactions energy: -183.401 where: short stacking energy: -67.320 Base-Backbone interact. energy: -0.631 local terms energy: -101.919447 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -16.763 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -214.551428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.551428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.551428 (E_RNA) where: Base-Base interactions energy: -121.689 where: short stacking energy: -64.698 Base-Backbone interact. energy: 0.937 local terms energy: -93.799874 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -7.523 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: 3 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -163.058616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.058616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.058616 (E_RNA) where: Base-Base interactions energy: -94.561 where: short stacking energy: -62.450 Base-Backbone interact. energy: -1.614 local terms energy: -66.883809 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -129.799735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.799735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.799735 (E_RNA) where: Base-Base interactions energy: -40.781 where: short stacking energy: -32.455 Base-Backbone interact. energy: -1.387 local terms energy: -87.631368 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -120.682244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.682244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.682244 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -38.247 Base-Backbone interact. energy: -0.187 local terms energy: -85.586492 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -94.932759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.932759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.932759 (E_RNA) where: Base-Base interactions energy: -23.288 where: short stacking energy: -19.223 Base-Backbone interact. energy: -0.469 local terms energy: -71.175791 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -367.543893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.543893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.543893 (E_RNA) where: Base-Base interactions energy: -253.674 where: short stacking energy: -101.817 Base-Backbone interact. energy: -0.062 local terms energy: -113.808037 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -18.762 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -285.520366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.520366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.520366 (E_RNA) where: Base-Base interactions energy: -176.305 where: short stacking energy: -82.278 Base-Backbone interact. energy: -0.712 local terms energy: -108.503246 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -279.882885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.882885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.882885 (E_RNA) where: Base-Base interactions energy: -183.899 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.862 local terms energy: -95.122359 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -13.133 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: 6 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -200.669010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.669010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.669010 (E_RNA) where: Base-Base interactions energy: -111.097 where: short stacking energy: -50.161 Base-Backbone interact. energy: -0.080 local terms energy: -89.518867 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -135.807019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.807019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.807019 (E_RNA) where: Base-Base interactions energy: -50.580 where: short stacking energy: -50.793 Base-Backbone interact. energy: -0.989 local terms energy: -84.238594 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -158.775103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.775103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.775103 (E_RNA) where: Base-Base interactions energy: -87.572 where: short stacking energy: -34.210 Base-Backbone interact. energy: -0.761 local terms energy: -70.441507 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -128.223801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.223801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.223801 (E_RNA) where: Base-Base interactions energy: -53.016 where: short stacking energy: -52.472 Base-Backbone interact. energy: -1.193 local terms energy: -74.014880 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -7.205 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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -104.645322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.645322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.645322 (E_RNA) where: Base-Base interactions energy: -35.323 where: short stacking energy: -21.515 Base-Backbone interact. energy: 0.505 local terms energy: -70.294273 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -382.982463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.982463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.982463 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -103.412 Base-Backbone interact. energy: -0.304 local terms energy: -129.781987 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -294.739324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.739324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.739324 (E_RNA) where: Base-Base interactions energy: -183.760 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.738 local terms energy: -110.748261 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -279.976618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.976618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.976618 (E_RNA) where: Base-Base interactions energy: -180.931 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.817 local terms energy: -98.228305 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -213.749595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.749595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.749595 (E_RNA) where: Base-Base interactions energy: -118.930 where: short stacking energy: -61.011 Base-Backbone interact. energy: -0.313 local terms energy: -94.506456 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -130.375591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.375591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.375591 (E_RNA) where: Base-Base interactions energy: -56.693 where: short stacking energy: -53.127 Base-Backbone interact. energy: -0.977 local terms energy: -72.705810 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -171.237336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.237336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.237336 (E_RNA) where: Base-Base interactions energy: -89.240 where: short stacking energy: -37.516 Base-Backbone interact. energy: -2.057 local terms energy: -79.940957 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -15.074 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -112.338850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.338850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.338850 (E_RNA) where: Base-Base interactions energy: -55.494 where: short stacking energy: -55.344 Base-Backbone interact. energy: -0.263 local terms energy: -56.582244 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -94.149134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.149134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.149134 (E_RNA) where: Base-Base interactions energy: -30.234 where: short stacking energy: -23.560 Base-Backbone interact. energy: 1.935 local terms energy: -65.850788 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: 7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -372.808790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.808790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.808790 (E_RNA) where: Base-Base interactions energy: -276.100 where: short stacking energy: -105.121 Base-Backbone interact. energy: -0.441 local terms energy: -96.766598 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -305.642419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.642419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.642419 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -93.262 Base-Backbone interact. energy: -1.988 local terms energy: -105.724881 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -296.549777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.549777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.549777 (E_RNA) where: Base-Base interactions energy: -198.972 where: short stacking energy: -76.441 Base-Backbone interact. energy: -1.066 local terms energy: -96.512180 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -205.506899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.506899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.506899 (E_RNA) where: Base-Base interactions energy: -124.741 where: short stacking energy: -68.803 Base-Backbone interact. energy: -1.135 local terms energy: -79.630908 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -169.412578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.412578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.412578 (E_RNA) where: Base-Base interactions energy: -77.161 where: short stacking energy: -49.303 Base-Backbone interact. energy: -1.798 local terms energy: -90.453303 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -111.906713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.906713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.906713 (E_RNA) where: Base-Base interactions energy: -34.461 where: short stacking energy: -31.349 Base-Backbone interact. energy: -1.512 local terms energy: -75.933253 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: 2.217 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: 8 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -116.307337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.307337 (E_RNA) where: Base-Base interactions energy: -39.834 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.504 local terms energy: -76.205660 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -1.189 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -107.811485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.811485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.811485 (E_RNA) where: Base-Base interactions energy: -44.934 where: short stacking energy: -32.129 Base-Backbone interact. energy: -1.117 local terms energy: -61.761072 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -10.412 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -369.916697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.916697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.916697 (E_RNA) where: Base-Base interactions energy: -255.660 where: short stacking energy: -94.230 Base-Backbone interact. energy: -0.180 local terms energy: -114.076375 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -20.881 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: 93 Temperature: 0.964286 Total energy: -297.442608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.442608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.442608 (E_RNA) where: Base-Base interactions energy: -191.966 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.791 local terms energy: -104.685159 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -296.972271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.972271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.972271 (E_RNA) where: Base-Base interactions energy: -189.138 where: short stacking energy: -88.658 Base-Backbone interact. energy: 0.321 local terms energy: -108.155152 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -20.735 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: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -210.124160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.124160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.124160 (E_RNA) where: Base-Base interactions energy: -115.601 where: short stacking energy: -58.542 Base-Backbone interact. energy: -0.021 local terms energy: -94.502313 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -7.022 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: 3 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -172.643740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.643740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.643740 (E_RNA) where: Base-Base interactions energy: -88.718 where: short stacking energy: -45.421 Base-Backbone interact. energy: -0.674 local terms energy: -83.251267 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -144.508266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.508266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.508266 (E_RNA) where: Base-Base interactions energy: -58.287 where: short stacking energy: -37.219 Base-Backbone interact. energy: -1.193 local terms energy: -85.029079 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -113.795354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.795354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.795354 (E_RNA) where: Base-Base interactions energy: -28.474 where: short stacking energy: -28.105 Base-Backbone interact. energy: 0.200 local terms energy: -85.521548 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -2.417 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: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -131.150583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.150583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.150583 (E_RNA) where: Base-Base interactions energy: -66.981 where: short stacking energy: -33.622 Base-Backbone interact. energy: -0.404 local terms energy: -63.766208 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -371.461218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.461218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.461218 (E_RNA) where: Base-Base interactions energy: -258.820 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.862 local terms energy: -111.779078 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -303.422140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422140 (E_RNA) where: Base-Base interactions energy: -196.018 where: short stacking energy: -76.588 Base-Backbone interact. energy: -1.557 local terms energy: -105.847146 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -281.348483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.348483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.348483 (E_RNA) where: Base-Base interactions energy: -170.495 where: short stacking energy: -81.273 Base-Backbone interact. energy: -0.379 local terms energy: -110.474513 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -208.039347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.039347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.039347 (E_RNA) where: Base-Base interactions energy: -115.816 where: short stacking energy: -53.062 Base-Backbone interact. energy: -1.132 local terms energy: -92.318704 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -157.059334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.059334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.059334 (E_RNA) where: Base-Base interactions energy: -74.362 where: short stacking energy: -43.821 Base-Backbone interact. energy: -0.397 local terms energy: -83.259904 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -12.173 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: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -142.683643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.683643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.683643 (E_RNA) where: Base-Base interactions energy: -75.544 where: short stacking energy: -37.937 Base-Backbone interact. energy: -0.900 local terms energy: -66.240193 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: 1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -139.083296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.083296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.083296 (E_RNA) where: Base-Base interactions energy: -55.865 where: short stacking energy: -51.881 Base-Backbone interact. energy: 1.107 local terms energy: -84.325421 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -98.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.004479 (E_RNA) where: Base-Base interactions energy: -23.415 where: short stacking energy: -13.703 Base-Backbone interact. energy: -0.390 local terms energy: -74.200287 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: 6.876 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: 95 Temperature: 0.900000 Total energy: -366.241857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.241857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.241857 (E_RNA) where: Base-Base interactions energy: -263.038 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.649 local terms energy: -102.555095 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -20.573 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: 1 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -303.637998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.637998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.637998 (E_RNA) where: Base-Base interactions energy: -208.622 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.778 local terms energy: -94.237137 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -261.616918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.616918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.616918 (E_RNA) where: Base-Base interactions energy: -156.055 where: short stacking energy: -75.962 Base-Backbone interact. energy: -0.539 local terms energy: -105.023873 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -234.658204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.658204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.658204 (E_RNA) where: Base-Base interactions energy: -142.488 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.162 local terms energy: -92.007826 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -162.632609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.632609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.632609 (E_RNA) where: Base-Base interactions energy: -68.979 where: short stacking energy: -45.300 Base-Backbone interact. energy: -0.143 local terms energy: -93.723381 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -139.072469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.072469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.072469 (E_RNA) where: Base-Base interactions energy: -59.359 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.347 local terms energy: -79.366715 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -123.776451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.776451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.776451 (E_RNA) where: Base-Base interactions energy: -44.666 where: short stacking energy: -44.666 Base-Backbone interact. energy: 0.082 local terms energy: -79.192439 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -10.336 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: 95 Temperature: 1.350000 Total energy: -85.818727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.818727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.818727 (E_RNA) where: Base-Base interactions energy: -24.302 where: short stacking energy: -22.903 Base-Backbone interact. energy: 0.668 local terms energy: -62.185064 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: 13.608 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -366.702467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.702467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.702467 (E_RNA) where: Base-Base interactions energy: -259.904 where: short stacking energy: -95.712 Base-Backbone interact. energy: -1.153 local terms energy: -105.645677 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -19.674 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: 96 Temperature: 0.964286 Total energy: -319.317115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.317115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.317115 (E_RNA) where: Base-Base interactions energy: -215.910 where: short stacking energy: -78.933 Base-Backbone interact. energy: -1.988 local terms energy: -101.419286 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -234.163754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.163754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.163754 (E_RNA) where: Base-Base interactions energy: -140.584 where: short stacking energy: -69.605 Base-Backbone interact. energy: 1.717 local terms energy: -95.296614 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -14.860 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -266.049571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.049571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.049571 (E_RNA) where: Base-Base interactions energy: -157.933 where: short stacking energy: -74.820 Base-Backbone interact. energy: -0.349 local terms energy: -107.767386 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -133.727015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.727015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.727015 (E_RNA) where: Base-Base interactions energy: -52.889 where: short stacking energy: -37.378 Base-Backbone interact. energy: -0.485 local terms energy: -80.353275 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -153.919046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.919046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.919046 (E_RNA) where: Base-Base interactions energy: -71.849 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.801 local terms energy: -81.268703 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -105.108773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.108773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.108773 (E_RNA) where: Base-Base interactions energy: -44.619 where: short stacking energy: -38.655 Base-Backbone interact. energy: 0.287 local terms energy: -60.777226 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.412 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -82.245506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.245506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.245506 (E_RNA) where: Base-Base interactions energy: -31.092 where: short stacking energy: -19.964 Base-Backbone interact. energy: 0.471 local terms energy: -51.624544 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: 12.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -370.098804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.098804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.098804 (E_RNA) where: Base-Base interactions energy: -264.643 where: short stacking energy: -98.224 Base-Backbone interact. energy: -0.220 local terms energy: -105.450381 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -308.599367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.599367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.599367 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -71.970 Base-Backbone interact. energy: -1.936 local terms energy: -100.233471 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -242.731488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.731488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.731488 (E_RNA) where: Base-Base interactions energy: -147.768 where: short stacking energy: -65.290 Base-Backbone interact. energy: -0.650 local terms energy: -96.615175 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -258.641090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.641090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.641090 (E_RNA) where: Base-Base interactions energy: -168.546 where: short stacking energy: -80.170 Base-Backbone interact. energy: -0.969 local terms energy: -89.125313 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -132.605628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.605628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.605628 (E_RNA) where: Base-Base interactions energy: -49.436 where: short stacking energy: -37.319 Base-Backbone interact. energy: 0.352 local terms energy: -83.521540 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -10.733 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -148.611778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.611778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.611778 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.507 local terms energy: -82.005896 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -127.566578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.566578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.566578 (E_RNA) where: Base-Base interactions energy: -53.471 where: short stacking energy: -40.090 Base-Backbone interact. energy: -0.283 local terms energy: -73.812544 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -99.732166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.732166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.732166 (E_RNA) where: Base-Base interactions energy: -20.522 where: short stacking energy: -18.692 Base-Backbone interact. energy: -0.559 local terms energy: -78.651085 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: 6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -362.739733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.739733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.739733 (E_RNA) where: Base-Base interactions energy: -257.936 where: short stacking energy: -95.991 Base-Backbone interact. energy: -0.678 local terms energy: -104.125791 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -23.042 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -311.665700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.665700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.665700 (E_RNA) where: Base-Base interactions energy: -210.119 where: short stacking energy: -71.890 Base-Backbone interact. energy: -2.424 local terms energy: -99.122935 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -241.594629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.594629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.594629 (E_RNA) where: Base-Base interactions energy: -143.298 where: short stacking energy: -66.283 Base-Backbone interact. energy: -0.323 local terms energy: -99.430472 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -263.165967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.165967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.165967 (E_RNA) where: Base-Base interactions energy: -159.607 where: short stacking energy: -65.603 Base-Backbone interact. energy: -0.616 local terms energy: -102.942543 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -146.993709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.993709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.993709 (E_RNA) where: Base-Base interactions energy: -64.028 where: short stacking energy: -50.422 Base-Backbone interact. energy: 0.219 local terms energy: -83.185038 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -126.785944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.785944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.785944 (E_RNA) where: Base-Base interactions energy: -48.994 where: short stacking energy: -43.026 Base-Backbone interact. energy: -0.711 local terms energy: -77.081041 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -2.798 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -114.537925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.537925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.537925 (E_RNA) where: Base-Base interactions energy: -38.557 where: short stacking energy: -30.962 Base-Backbone interact. energy: -1.587 local terms energy: -74.394126 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -9.595 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -110.853196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.853196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.853196 (E_RNA) where: Base-Base interactions energy: -45.751 where: short stacking energy: -28.234 Base-Backbone interact. energy: -0.989 local terms energy: -64.113707 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: 10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -367.416583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.416583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.416583 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.280 local terms energy: -108.769750 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -19.220 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: 1 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -306.486821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.486821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.486821 (E_RNA) where: Base-Base interactions energy: -202.073 where: short stacking energy: -82.619 Base-Backbone interact. energy: -0.437 local terms energy: -103.977001 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -228.713112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.713112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.713112 (E_RNA) where: Base-Base interactions energy: -133.387 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.041 local terms energy: -95.285328 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -254.246420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.246420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.246420 (E_RNA) where: Base-Base interactions energy: -159.788 where: short stacking energy: -77.586 Base-Backbone interact. energy: 0.386 local terms energy: -94.844256 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -139.548249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.548249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.548249 (E_RNA) where: Base-Base interactions energy: -53.336 where: short stacking energy: -30.865 Base-Backbone interact. energy: 1.124 local terms energy: -88.250058 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -12.382 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: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -122.502281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.502281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.502281 (E_RNA) where: Base-Base interactions energy: -49.172 where: short stacking energy: -44.427 Base-Backbone interact. energy: -0.713 local terms energy: -73.387445 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -5.482 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: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -92.959022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.959022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.959022 (E_RNA) where: Base-Base interactions energy: -26.518 where: short stacking energy: -18.779 Base-Backbone interact. energy: -1.061 local terms energy: -65.379991 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -19.847 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -107.362501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.362501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.362501 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -16.699 Base-Backbone interact. energy: 0.771 local terms energy: -73.819076 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: 7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -375.173333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.173333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.173333 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -104.918 Base-Backbone interact. energy: 0.204 local terms energy: -113.052980 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.005 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -312.634703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.634703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.634703 (E_RNA) where: Base-Base interactions energy: -200.928 where: short stacking energy: -85.546 Base-Backbone interact. energy: 0.037 local terms energy: -111.743293 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -253.859629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.859629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.859629 (E_RNA) where: Base-Base interactions energy: -153.895 where: short stacking energy: -63.002 Base-Backbone interact. energy: -1.787 local terms energy: -98.177679 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -219.087263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.087263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.087263 (E_RNA) where: Base-Base interactions energy: -127.453 where: short stacking energy: -58.394 Base-Backbone interact. energy: -0.299 local terms energy: -92.974044 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -121.214818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.214818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.214818 (E_RNA) where: Base-Base interactions energy: -36.504 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.596 local terms energy: -84.705491 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -108.382460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.382460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.382460 (E_RNA) where: Base-Base interactions energy: -35.389 where: short stacking energy: -25.801 Base-Backbone interact. energy: 0.352 local terms energy: -73.345515 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: 4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -131.990919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.990919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.990919 (E_RNA) where: Base-Base interactions energy: -42.128 where: short stacking energy: -40.583 Base-Backbone interact. energy: 2.926 local terms energy: -92.789210 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -98.663471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.663471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.663471 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -20.859 Base-Backbone interact. energy: -0.470 local terms energy: -54.466138 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: 9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -371.945046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.945046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.945046 (E_RNA) where: Base-Base interactions energy: -260.446 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.180 local terms energy: -111.549636 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -321.532053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.532053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.532053 (E_RNA) where: Base-Base interactions energy: -214.194 where: short stacking energy: -87.151 Base-Backbone interact. energy: 0.337 local terms energy: -107.675627 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -17.175 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -278.770179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.770179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.770179 (E_RNA) where: Base-Base interactions energy: -177.370 where: short stacking energy: -74.421 Base-Backbone interact. energy: -1.528 local terms energy: -99.871520 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -17.724 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: 6 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -228.255402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.255402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.255402 (E_RNA) where: Base-Base interactions energy: -128.016 where: short stacking energy: -53.075 Base-Backbone interact. energy: 0.195 local terms energy: -100.434619 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -149.011184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.011184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.011184 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.455 local terms energy: -80.755549 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -122.041415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.041415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.041415 (E_RNA) where: Base-Base interactions energy: -44.678 where: short stacking energy: -33.317 Base-Backbone interact. energy: -0.171 local terms energy: -77.998629 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -16.747 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: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -113.585827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.585827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.585827 (E_RNA) where: Base-Base interactions energy: -45.358 where: short stacking energy: -41.740 Base-Backbone interact. energy: -0.332 local terms energy: -67.895770 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -88.624230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.624230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.624230 (E_RNA) where: Base-Base interactions energy: -31.193 where: short stacking energy: -14.575 Base-Backbone interact. energy: -0.107 local terms energy: -57.324129 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: 10.256 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: 102 Temperature: 0.900000 Total energy: -379.071996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.071996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.071996 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.348 local terms energy: -115.550715 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -330.560697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.560697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.560697 (E_RNA) where: Base-Base interactions energy: -231.177 where: short stacking energy: -98.240 Base-Backbone interact. energy: -1.472 local terms energy: -97.912273 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -22.040 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: 7 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -290.098166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.098166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.098166 (E_RNA) where: Base-Base interactions energy: -175.731 where: short stacking energy: -78.828 Base-Backbone interact. energy: -0.724 local terms energy: -113.642855 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -238.580275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.580275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.580275 (E_RNA) where: Base-Base interactions energy: -143.435 where: short stacking energy: -59.386 Base-Backbone interact. energy: -0.469 local terms energy: -94.676658 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -133.528674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.528674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.528674 (E_RNA) where: Base-Base interactions energy: -57.616 where: short stacking energy: -50.439 Base-Backbone interact. energy: 3.207 local terms energy: -79.746288 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -107.412116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.412116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.412116 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -29.572 Base-Backbone interact. energy: -0.173 local terms energy: -64.515577 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -114.034934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.034934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.034934 (E_RNA) where: Base-Base interactions energy: -37.950 where: short stacking energy: -34.240 Base-Backbone interact. energy: 0.303 local terms energy: -76.388384 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: 1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -99.507819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.507819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.507819 (E_RNA) where: Base-Base interactions energy: -40.080 where: short stacking energy: -20.335 Base-Backbone interact. energy: 0.585 local terms energy: -60.012096 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: 11.009 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -369.099971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.099971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.099971 (E_RNA) where: Base-Base interactions energy: -271.477 where: short stacking energy: -104.111 Base-Backbone interact. energy: 0.388 local terms energy: -98.011888 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -333.440996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.440996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.440996 (E_RNA) where: Base-Base interactions energy: -227.697 where: short stacking energy: -94.853 Base-Backbone interact. energy: 1.773 local terms energy: -107.516990 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -25.157 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: 7 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -292.120192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.120192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.120192 (E_RNA) where: Base-Base interactions energy: -189.882 where: short stacking energy: -95.078 Base-Backbone interact. energy: -0.507 local terms energy: -101.731635 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -221.482452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.482452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.482452 (E_RNA) where: Base-Base interactions energy: -124.695 where: short stacking energy: -57.238 Base-Backbone interact. energy: -0.511 local terms energy: -96.276567 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -126.341185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.341185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.341185 (E_RNA) where: Base-Base interactions energy: -40.228 where: short stacking energy: -35.157 Base-Backbone interact. energy: 1.701 local terms energy: -87.814179 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -119.952021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.952021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.952021 (E_RNA) where: Base-Base interactions energy: -57.782 where: short stacking energy: -43.654 Base-Backbone interact. energy: -0.505 local terms energy: -61.664967 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: 6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -90.653853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.653853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.653853 (E_RNA) where: Base-Base interactions energy: -29.630 where: short stacking energy: -24.201 Base-Backbone interact. energy: -0.473 local terms energy: -60.665877 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: 8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -98.212005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.212005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.212005 (E_RNA) where: Base-Base interactions energy: -41.969 where: short stacking energy: -36.659 Base-Backbone interact. energy: 2.928 local terms energy: -59.171062 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: 8.927 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: 104 Temperature: 0.900000 Total energy: -344.786659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.786659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.786659 (E_RNA) where: Base-Base interactions energy: -232.170 where: short stacking energy: -97.052 Base-Backbone interact. energy: 2.967 local terms energy: -115.583624 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -360.957047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.957047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.957047 (E_RNA) where: Base-Base interactions energy: -256.466 where: short stacking energy: -101.474 Base-Backbone interact. energy: -0.677 local terms energy: -103.814423 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -17.809 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: 7 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -267.945522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.945522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.945522 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -83.711 Base-Backbone interact. energy: -1.037 local terms energy: -93.311646 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -221.284726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.284726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.284726 (E_RNA) where: Base-Base interactions energy: -136.576 where: short stacking energy: -54.906 Base-Backbone interact. energy: 0.408 local terms energy: -85.117146 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -127.818644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.818644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.818644 (E_RNA) where: Base-Base interactions energy: -48.874 where: short stacking energy: -40.359 Base-Backbone interact. energy: 2.026 local terms energy: -80.971243 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -113.813225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.813225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.813225 (E_RNA) where: Base-Base interactions energy: -39.136 where: short stacking energy: -29.421 Base-Backbone interact. energy: -0.274 local terms energy: -75.368861 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -93.463908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.463908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.463908 (E_RNA) where: Base-Base interactions energy: -36.046 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.080 local terms energy: -57.982051 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: 5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -114.761592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.761592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.761592 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -27.458 Base-Backbone interact. energy: -0.780 local terms energy: -72.271854 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: 0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -347.664026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.664026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.664026 (E_RNA) where: Base-Base interactions energy: -221.418 where: short stacking energy: -89.667 Base-Backbone interact. energy: -0.521 local terms energy: -125.724914 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -346.434794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.434794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.434794 (E_RNA) where: Base-Base interactions energy: -236.215 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.301 local terms energy: -109.918806 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -277.644347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.644347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.644347 (E_RNA) where: Base-Base interactions energy: -180.321 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.363 local terms energy: -96.959960 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -237.996238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.996238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.996238 (E_RNA) where: Base-Base interactions energy: -136.179 where: short stacking energy: -73.993 Base-Backbone interact. energy: -0.428 local terms energy: -101.388709 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -19.122 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: 8 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -144.878066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.878066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.878066 (E_RNA) where: Base-Base interactions energy: -54.865 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.279 local terms energy: -89.733145 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -116.995424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.995424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.995424 (E_RNA) where: Base-Base interactions energy: -39.124 where: short stacking energy: -34.074 Base-Backbone interact. energy: -0.910 local terms energy: -76.960919 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -12.003 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: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -115.334526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334526 (E_RNA) where: Base-Base interactions energy: -49.344 where: short stacking energy: -39.324 Base-Backbone interact. energy: 3.920 local terms energy: -69.911215 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: 3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -91.931630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.931630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.931630 (E_RNA) where: Base-Base interactions energy: -25.503 where: short stacking energy: -14.630 Base-Backbone interact. energy: -0.055 local terms energy: -66.372984 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: 16.996 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -345.615757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.615757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.615757 (E_RNA) where: Base-Base interactions energy: -237.569 where: short stacking energy: -100.451 Base-Backbone interact. energy: -0.078 local terms energy: -107.967876 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -358.309860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.309860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.309860 (E_RNA) where: Base-Base interactions energy: -245.369 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.617 local terms energy: -112.324013 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -283.618493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.618493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.618493 (E_RNA) where: Base-Base interactions energy: -178.716 where: short stacking energy: -80.217 Base-Backbone interact. energy: -0.546 local terms energy: -104.356484 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -253.482184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.482184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.482184 (E_RNA) where: Base-Base interactions energy: -153.926 where: short stacking energy: -78.860 Base-Backbone interact. energy: -0.370 local terms energy: -99.186812 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -17.334 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: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -139.908097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.908097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.908097 (E_RNA) where: Base-Base interactions energy: -62.193 where: short stacking energy: -23.819 Base-Backbone interact. energy: -2.464 local terms energy: -75.251278 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -122.058048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.058048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.058048 (E_RNA) where: Base-Base interactions energy: -46.292 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.546 local terms energy: -75.219765 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -1.626 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: 5 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -90.851884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.851884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.851884 (E_RNA) where: Base-Base interactions energy: -36.305 where: short stacking energy: -32.094 Base-Backbone interact. energy: 2.501 local terms energy: -57.048339 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -5.584 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: 3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -86.014255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.014255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.014255 (E_RNA) where: Base-Base interactions energy: -25.566 where: short stacking energy: -22.564 Base-Backbone interact. energy: 0.148 local terms energy: -60.595754 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: 4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -356.163689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.163689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.163689 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -97.232 Base-Backbone interact. energy: -0.095 local terms energy: -118.666090 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -339.190925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.190925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.190925 (E_RNA) where: Base-Base interactions energy: -233.330 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.618 local terms energy: -105.243738 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -278.100695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.100695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.100695 (E_RNA) where: Base-Base interactions energy: -168.895 where: short stacking energy: -83.790 Base-Backbone interact. energy: -1.410 local terms energy: -107.796054 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -23.026 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: 6 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -264.765251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.765251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.765251 (E_RNA) where: Base-Base interactions energy: -159.061 where: short stacking energy: -85.710 Base-Backbone interact. energy: -0.059 local terms energy: -105.645260 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -142.780842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.780842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.780842 (E_RNA) where: Base-Base interactions energy: -57.486 where: short stacking energy: -37.910 Base-Backbone interact. energy: -0.333 local terms energy: -84.962441 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -104.728089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.728089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.728089 (E_RNA) where: Base-Base interactions energy: -35.886 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.464 local terms energy: -70.189242 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: 6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -103.663298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.663298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.663298 (E_RNA) where: Base-Base interactions energy: -28.565 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.360 local terms energy: -74.738617 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: 7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -103.981406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.981406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.981406 (E_RNA) where: Base-Base interactions energy: -39.383 where: short stacking energy: -34.953 Base-Backbone interact. energy: -0.338 local terms energy: -64.260371 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -1.683 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -355.773205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.773205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.773205 (E_RNA) where: Base-Base interactions energy: -244.205 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.692 local terms energy: -111.013973 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -344.763227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.763227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.763227 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -96.487 Base-Backbone interact. energy: -1.341 local terms energy: -112.996700 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -282.588653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.588653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.588653 (E_RNA) where: Base-Base interactions energy: -176.961 where: short stacking energy: -93.810 Base-Backbone interact. energy: -0.168 local terms energy: -105.459640 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -235.273562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.273562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.273562 (E_RNA) where: Base-Base interactions energy: -140.735 where: short stacking energy: -71.234 Base-Backbone interact. energy: -0.204 local terms energy: -94.334810 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -14.773 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: 2 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -134.229005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.229005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.229005 (E_RNA) where: Base-Base interactions energy: -56.765 where: short stacking energy: -35.571 Base-Backbone interact. energy: 0.893 local terms energy: -78.356272 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -9.978 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: 5 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -112.525876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.525876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.525876 (E_RNA) where: Base-Base interactions energy: -42.251 where: short stacking energy: -30.049 Base-Backbone interact. energy: 0.473 local terms energy: -72.276872 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -110.745152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.745152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.745152 (E_RNA) where: Base-Base interactions energy: -36.146 where: short stacking energy: -34.566 Base-Backbone interact. energy: -2.034 local terms energy: -72.564871 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -109.204016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.204016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.204016 (E_RNA) where: Base-Base interactions energy: -28.280 where: short stacking energy: -28.280 Base-Backbone interact. energy: 0.556 local terms energy: -81.759177 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -352.866568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.866568 (E_RNA) where: Base-Base interactions energy: -247.856 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.774 local terms energy: -104.411900 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -342.098679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.098679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.098679 (E_RNA) where: Base-Base interactions energy: -233.030 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.186 local terms energy: -108.882346 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -22.386 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: 7 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -285.040078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.040078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.040078 (E_RNA) where: Base-Base interactions energy: -167.188 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.519 local terms energy: -117.333019 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -21.909 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: 109 Temperature: 1.092857 Total energy: -230.248989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.248989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.248989 (E_RNA) where: Base-Base interactions energy: -142.806 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.115 local terms energy: -87.328336 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -126.765144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.765144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.765144 (E_RNA) where: Base-Base interactions energy: -54.822 where: short stacking energy: -35.205 Base-Backbone interact. energy: -0.448 local terms energy: -71.495682 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -12.631 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -126.272420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.272420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.272420 (E_RNA) where: Base-Base interactions energy: -41.840 where: short stacking energy: -35.390 Base-Backbone interact. energy: -0.342 local terms energy: -84.266966 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -93.492056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.492056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.492056 (E_RNA) where: Base-Base interactions energy: -27.222 where: short stacking energy: -21.231 Base-Backbone interact. energy: -0.432 local terms energy: -65.838049 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -97.248296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.248296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.248296 (E_RNA) where: Base-Base interactions energy: -39.700 where: short stacking energy: -29.376 Base-Backbone interact. energy: 0.661 local terms energy: -58.944000 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: 10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -363.238954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.238954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.238954 (E_RNA) where: Base-Base interactions energy: -243.848 where: short stacking energy: -88.637 Base-Backbone interact. energy: -0.479 local terms energy: -119.329242 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -345.472013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.472013 (E_RNA) where: Base-Base interactions energy: -241.006 where: short stacking energy: -100.465 Base-Backbone interact. energy: -0.080 local terms energy: -104.385743 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -271.299194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.299194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.299194 (E_RNA) where: Base-Base interactions energy: -164.078 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.188 local terms energy: -107.033042 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -228.788243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.788243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.788243 (E_RNA) where: Base-Base interactions energy: -135.793 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.344 local terms energy: -92.651508 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -9.828 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: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -133.910889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.910889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.910889 (E_RNA) where: Base-Base interactions energy: -56.917 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.451 local terms energy: -76.542895 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: 0.999 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -123.486555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.486555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.486555 (E_RNA) where: Base-Base interactions energy: -41.577 where: short stacking energy: -41.081 Base-Backbone interact. energy: -0.300 local terms energy: -81.609807 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -100.189351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.189351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.189351 (E_RNA) where: Base-Base interactions energy: -38.765 where: short stacking energy: -24.802 Base-Backbone interact. energy: 3.489 local terms energy: -64.913520 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: 5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -100.306806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.306806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.306806 (E_RNA) where: Base-Base interactions energy: -25.478 where: short stacking energy: -19.827 Base-Backbone interact. energy: -0.816 local terms energy: -74.012304 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: 4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -363.582364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.582364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.582364 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.394 local terms energy: -111.018644 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -364.280130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.280130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.280130 (E_RNA) where: Base-Base interactions energy: -267.515 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.182 local terms energy: -96.768100 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -274.558453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.558453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.558453 (E_RNA) where: Base-Base interactions energy: -167.197 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.024 local terms energy: -107.338231 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -17.212 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: 6 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -257.034982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.034982 (E_RNA) where: Base-Base interactions energy: -157.049 where: short stacking energy: -72.892 Base-Backbone interact. energy: -1.045 local terms energy: -98.941097 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -113.402586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.402586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.402586 (E_RNA) where: Base-Base interactions energy: -45.979 where: short stacking energy: -36.627 Base-Backbone interact. energy: 0.422 local terms energy: -67.846055 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: 3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -115.030220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.030220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.030220 (E_RNA) where: Base-Base interactions energy: -33.659 where: short stacking energy: -27.374 Base-Backbone interact. energy: -1.340 local terms energy: -80.031251 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -124.887232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.887232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.887232 (E_RNA) where: Base-Base interactions energy: -49.668 where: short stacking energy: -43.040 Base-Backbone interact. energy: -0.414 local terms energy: -74.804873 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -100.919492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.919492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.919492 (E_RNA) where: Base-Base interactions energy: -28.417 where: short stacking energy: -26.851 Base-Backbone interact. energy: 0.628 local terms energy: -73.130382 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -376.186136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.186136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.186136 (E_RNA) where: Base-Base interactions energy: -272.488 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.178 local terms energy: -103.519663 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -21.285 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: 112 Temperature: 0.964286 Total energy: -357.154064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.154064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.154064 (E_RNA) where: Base-Base interactions energy: -248.746 where: short stacking energy: -92.625 Base-Backbone interact. energy: 0.353 local terms energy: -108.760982 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -271.979091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.979091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.979091 (E_RNA) where: Base-Base interactions energy: -165.080 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.677 local terms energy: -106.221431 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -265.354716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.354716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.354716 (E_RNA) where: Base-Base interactions energy: -173.708 where: short stacking energy: -72.280 Base-Backbone interact. energy: -0.171 local terms energy: -91.476000 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -140.358839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.358839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.358839 (E_RNA) where: Base-Base interactions energy: -46.960 where: short stacking energy: -43.287 Base-Backbone interact. energy: -1.152 local terms energy: -92.264968 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -126.662097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.662097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.662097 (E_RNA) where: Base-Base interactions energy: -49.372 where: short stacking energy: -42.764 Base-Backbone interact. energy: 0.071 local terms energy: -77.360999 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -12.944 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -111.157304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.157304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.157304 (E_RNA) where: Base-Base interactions energy: -42.426 where: short stacking energy: -31.155 Base-Backbone interact. energy: -0.552 local terms energy: -68.180051 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -108.316454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.316454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.316454 (E_RNA) where: Base-Base interactions energy: -33.171 where: short stacking energy: -32.904 Base-Backbone interact. energy: 0.581 local terms energy: -75.726949 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -2.736 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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -352.861202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.861202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.861202 (E_RNA) where: Base-Base interactions energy: -244.690 where: short stacking energy: -98.434 Base-Backbone interact. energy: -0.160 local terms energy: -108.011569 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -20.274 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: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -369.571694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.571694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571694 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.533 local terms energy: -112.199044 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -275.843690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.843690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.843690 (E_RNA) where: Base-Base interactions energy: -157.708 where: short stacking energy: -74.137 Base-Backbone interact. energy: 0.035 local terms energy: -118.170242 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -259.233687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.233687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.233687 (E_RNA) where: Base-Base interactions energy: -166.449 where: short stacking energy: -69.417 Base-Backbone interact. energy: 0.242 local terms energy: -93.779422 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -141.296170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.296170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.296170 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -50.973 Base-Backbone interact. energy: -0.076 local terms energy: -80.602977 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -124.151250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.151250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.151250 (E_RNA) where: Base-Base interactions energy: -44.071 where: short stacking energy: -41.575 Base-Backbone interact. energy: 0.263 local terms energy: -81.496067 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -109.941203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.941203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.941203 (E_RNA) where: Base-Base interactions energy: -34.502 where: short stacking energy: -31.317 Base-Backbone interact. energy: -0.235 local terms energy: -75.204536 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -93.949664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.949664 (E_RNA) where: Base-Base interactions energy: -29.682 where: short stacking energy: -23.588 Base-Backbone interact. energy: -0.542 local terms energy: -65.148478 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: 7.714 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: 114 Temperature: 0.900000 Total energy: -366.292795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.292795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.292795 (E_RNA) where: Base-Base interactions energy: -255.171 where: short stacking energy: -85.075 Base-Backbone interact. energy: -1.376 local terms energy: -112.188586 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -346.055565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.055565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.055565 (E_RNA) where: Base-Base interactions energy: -247.213 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.465 local terms energy: -98.377511 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -264.327226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.327226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.327226 (E_RNA) where: Base-Base interactions energy: -149.525 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.033 local terms energy: -114.768817 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -20.543 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: 6 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -248.664627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.664627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.664627 (E_RNA) where: Base-Base interactions energy: -152.427 where: short stacking energy: -65.525 Base-Backbone interact. energy: -1.658 local terms energy: -94.579691 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -144.549210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.549210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.549210 (E_RNA) where: Base-Base interactions energy: -69.618 where: short stacking energy: -63.373 Base-Backbone interact. energy: 0.511 local terms energy: -75.442139 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -8.787 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: 2 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -126.946374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.946374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.946374 (E_RNA) where: Base-Base interactions energy: -39.655 where: short stacking energy: -26.323 Base-Backbone interact. energy: -0.652 local terms energy: -87.216191 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -101.954239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.954239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954239 (E_RNA) where: Base-Base interactions energy: -33.671 where: short stacking energy: -31.716 Base-Backbone interact. energy: -0.488 local terms energy: -67.795285 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -79.333020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.333020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.333020 (E_RNA) where: Base-Base interactions energy: -21.209 where: short stacking energy: -16.115 Base-Backbone interact. energy: 0.833 local terms energy: -58.957275 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: 12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -352.768632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.768632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.768632 (E_RNA) where: Base-Base interactions energy: -234.192 where: short stacking energy: -80.074 Base-Backbone interact. energy: -0.416 local terms energy: -118.160334 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -19.029 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: 4 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -343.854852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.854852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.854852 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.390 local terms energy: -104.739033 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -15.241 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: 7 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -264.204187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.204187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.204187 (E_RNA) where: Base-Base interactions energy: -160.110 where: short stacking energy: -76.710 Base-Backbone interact. energy: -0.593 local terms energy: -103.501447 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -253.154152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.154152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.154152 (E_RNA) where: Base-Base interactions energy: -150.007 where: short stacking energy: -63.016 Base-Backbone interact. energy: -0.680 local terms energy: -102.467482 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -125.432246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.432246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.432246 (E_RNA) where: Base-Base interactions energy: -41.121 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.103 local terms energy: -84.208541 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.259 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -120.538961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.538961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.538961 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -38.068 Base-Backbone interact. energy: 0.596 local terms energy: -78.140440 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -7.487 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: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -108.057240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.057240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.057240 (E_RNA) where: Base-Base interactions energy: -44.277 where: short stacking energy: -39.861 Base-Backbone interact. energy: -0.217 local terms energy: -63.563283 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -101.889417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889417 (E_RNA) where: Base-Base interactions energy: -35.190 where: short stacking energy: -29.200 Base-Backbone interact. energy: 0.303 local terms energy: -70.434946 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -350.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.444758 (E_RNA) where: Base-Base interactions energy: -241.207 where: short stacking energy: -97.319 Base-Backbone interact. energy: -0.462 local terms energy: -108.775826 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -357.282530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.282530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.282530 (E_RNA) where: Base-Base interactions energy: -253.155 where: short stacking energy: -93.621 Base-Backbone interact. energy: -0.355 local terms energy: -103.772439 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -260.701117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.701117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.701117 (E_RNA) where: Base-Base interactions energy: -165.750 where: short stacking energy: -68.757 Base-Backbone interact. energy: -0.331 local terms energy: -94.620358 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -251.889684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.889684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.889684 (E_RNA) where: Base-Base interactions energy: -149.558 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.164 local terms energy: -102.167645 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -145.850685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.850685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.850685 (E_RNA) where: Base-Base interactions energy: -48.184 where: short stacking energy: -47.524 Base-Backbone interact. energy: -0.652 local terms energy: -97.013898 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -123.544722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.544722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.544722 (E_RNA) where: Base-Base interactions energy: -45.211 where: short stacking energy: -30.891 Base-Backbone interact. energy: -0.102 local terms energy: -78.231494 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: 0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -106.055711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.055711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.055711 (E_RNA) where: Base-Base interactions energy: -50.700 where: short stacking energy: -21.783 Base-Backbone interact. energy: 0.996 local terms energy: -58.402118 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: 5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -110.722420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.722420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.722420 (E_RNA) where: Base-Base interactions energy: -39.985 where: short stacking energy: -24.528 Base-Backbone interact. energy: -0.040 local terms energy: -71.012310 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: 7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -366.631706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.631706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.631706 (E_RNA) where: Base-Base interactions energy: -256.281 where: short stacking energy: -100.937 Base-Backbone interact. energy: -1.441 local terms energy: -108.909006 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -343.864955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.864955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.864955 (E_RNA) where: Base-Base interactions energy: -245.667 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.234 local terms energy: -97.963509 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -20.316 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -271.518778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.518778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.518778 (E_RNA) where: Base-Base interactions energy: -172.768 where: short stacking energy: -71.207 Base-Backbone interact. energy: -0.631 local terms energy: -98.119808 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -14.468 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: 7 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -246.352509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.352509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.352509 (E_RNA) where: Base-Base interactions energy: -144.699 where: short stacking energy: -62.848 Base-Backbone interact. energy: -0.619 local terms energy: -101.034752 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -16.066 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: 3 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -134.843801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.843801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.843801 (E_RNA) where: Base-Base interactions energy: -49.589 where: short stacking energy: -43.758 Base-Backbone interact. energy: -0.483 local terms energy: -84.772075 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -106.621667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.621667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.621667 (E_RNA) where: Base-Base interactions energy: -33.018 where: short stacking energy: -28.339 Base-Backbone interact. energy: -0.697 local terms energy: -72.906345 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: 4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -126.811802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.811802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.811802 (E_RNA) where: Base-Base interactions energy: -48.193 where: short stacking energy: -31.724 Base-Backbone interact. energy: -0.762 local terms energy: -77.856908 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -111.114271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.114271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.114271 (E_RNA) where: Base-Base interactions energy: -47.634 where: short stacking energy: -27.601 Base-Backbone interact. energy: -1.881 local terms energy: -63.828674 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -367.412006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.412006 (E_RNA) where: Base-Base interactions energy: -253.725 where: short stacking energy: -103.245 Base-Backbone interact. energy: -0.219 local terms energy: -113.468117 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -350.787036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.787036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.787036 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -93.251 Base-Backbone interact. energy: -1.107 local terms energy: -115.926203 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -261.993119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.993119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.993119 (E_RNA) where: Base-Base interactions energy: -157.151 where: short stacking energy: -75.268 Base-Backbone interact. energy: 3.452 local terms energy: -108.294622 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -15.443 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: 6 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -286.131605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.131605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.131605 (E_RNA) where: Base-Base interactions energy: -184.639 where: short stacking energy: -75.565 Base-Backbone interact. energy: 0.213 local terms energy: -104.098843 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -122.118050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.118050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.118050 (E_RNA) where: Base-Base interactions energy: -49.036 where: short stacking energy: -38.408 Base-Backbone interact. energy: -0.342 local terms energy: -73.060228 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: 4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -142.523898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.523898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.523898 (E_RNA) where: Base-Base interactions energy: -56.123 where: short stacking energy: -50.870 Base-Backbone interact. energy: -1.264 local terms energy: -85.657357 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -137.582644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.582644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.582644 (E_RNA) where: Base-Base interactions energy: -64.271 where: short stacking energy: -49.954 Base-Backbone interact. energy: 0.457 local terms energy: -74.233663 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -99.669794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.669794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.669794 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -17.121 Base-Backbone interact. energy: 2.320 local terms energy: -70.198562 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: 1.935 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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -371.474987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.474987 (E_RNA) where: Base-Base interactions energy: -270.665 where: short stacking energy: -103.571 Base-Backbone interact. energy: -0.200 local terms energy: -100.610610 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -16.589 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -356.907036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.907036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.907036 (E_RNA) where: Base-Base interactions energy: -240.514 where: short stacking energy: -100.944 Base-Backbone interact. energy: -1.033 local terms energy: -115.359987 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -259.963355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.963355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.963355 (E_RNA) where: Base-Base interactions energy: -156.448 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.204 local terms energy: -103.310664 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -247.533704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.533704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.533704 (E_RNA) where: Base-Base interactions energy: -148.371 where: short stacking energy: -73.546 Base-Backbone interact. energy: -0.769 local terms energy: -98.393961 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -115.004181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.004181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.004181 (E_RNA) where: Base-Base interactions energy: -32.465 where: short stacking energy: -32.465 Base-Backbone interact. energy: 0.118 local terms energy: -82.657238 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: 1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -134.685762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.685762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.685762 (E_RNA) where: Base-Base interactions energy: -52.506 where: short stacking energy: -42.660 Base-Backbone interact. energy: -0.626 local terms energy: -81.553643 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -5.410 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: 2 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -125.095341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.095341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.095341 (E_RNA) where: Base-Base interactions energy: -45.589 where: short stacking energy: -39.970 Base-Backbone interact. energy: -0.470 local terms energy: -79.036939 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -92.079176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.079176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.079176 (E_RNA) where: Base-Base interactions energy: -32.416 where: short stacking energy: -19.831 Base-Backbone interact. energy: 1.203 local terms energy: -60.866168 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: 7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -368.767251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.767251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.767251 (E_RNA) where: Base-Base interactions energy: -256.986 where: short stacking energy: -94.104 Base-Backbone interact. energy: -0.260 local terms energy: -111.520509 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -359.021209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.021209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.021209 (E_RNA) where: Base-Base interactions energy: -236.483 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.938 local terms energy: -121.711822 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -265.607226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.607226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.607226 (E_RNA) where: Base-Base interactions energy: -172.406 where: short stacking energy: -78.072 Base-Backbone interact. energy: 1.322 local terms energy: -94.524047 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -18.187 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: 6 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -256.351608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.351608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.351608 (E_RNA) where: Base-Base interactions energy: -165.570 where: short stacking energy: -81.334 Base-Backbone interact. energy: -0.207 local terms energy: -90.863525 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -148.335833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.335833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.335833 (E_RNA) where: Base-Base interactions energy: -62.770 where: short stacking energy: -56.834 Base-Backbone interact. energy: -0.435 local terms energy: -85.130296 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -112.244389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.244389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.244389 (E_RNA) where: Base-Base interactions energy: -31.889 where: short stacking energy: -28.638 Base-Backbone interact. energy: -0.003 local terms energy: -80.352942 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -111.857460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.857460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.857460 (E_RNA) where: Base-Base interactions energy: -50.609 where: short stacking energy: -28.129 Base-Backbone interact. energy: -0.397 local terms energy: -60.850565 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: 9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -102.442730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.442730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.442730 (E_RNA) where: Base-Base interactions energy: -44.465 where: short stacking energy: -29.520 Base-Backbone interact. energy: 0.761 local terms energy: -58.738604 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: 6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -376.334054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.334054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.334054 (E_RNA) where: Base-Base interactions energy: -260.479 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.486 local terms energy: -115.368636 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -20.227 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: 121 Temperature: 0.964286 Total energy: -349.567021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.567021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.567021 (E_RNA) where: Base-Base interactions energy: -240.888 where: short stacking energy: -97.688 Base-Backbone interact. energy: -1.025 local terms energy: -107.653430 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -246.389949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.389949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.389949 (E_RNA) where: Base-Base interactions energy: -145.492 where: short stacking energy: -63.580 Base-Backbone interact. energy: -2.136 local terms energy: -98.762308 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -248.560775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.560775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.560775 (E_RNA) where: Base-Base interactions energy: -154.565 where: short stacking energy: -65.207 Base-Backbone interact. energy: -0.361 local terms energy: -93.634175 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -124.613413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.613413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.613413 (E_RNA) where: Base-Base interactions energy: -39.655 where: short stacking energy: -24.345 Base-Backbone interact. energy: -0.660 local terms energy: -84.298956 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: 2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -125.414218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.414218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.414218 (E_RNA) where: Base-Base interactions energy: -54.098 where: short stacking energy: -37.823 Base-Backbone interact. energy: -2.286 local terms energy: -69.233246 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: 2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -123.936389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.936389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.936389 (E_RNA) where: Base-Base interactions energy: -40.758 where: short stacking energy: -32.885 Base-Backbone interact. energy: -0.256 local terms energy: -82.922405 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -100.014099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.014099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.014099 (E_RNA) where: Base-Base interactions energy: -28.548 where: short stacking energy: -28.548 Base-Backbone interact. energy: 0.063 local terms energy: -72.031475 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -382.732292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.732292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.732292 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.033 local terms energy: -118.960984 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -18.752 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: 1 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -356.957556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.957556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.957556 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -93.417 Base-Backbone interact. energy: -1.398 local terms energy: -109.731907 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -23.139 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: 6 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -260.276518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.276518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.276518 (E_RNA) where: Base-Base interactions energy: -157.308 where: short stacking energy: -70.512 Base-Backbone interact. energy: -0.655 local terms energy: -102.314223 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -237.916285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.916285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.916285 (E_RNA) where: Base-Base interactions energy: -148.242 where: short stacking energy: -62.990 Base-Backbone interact. energy: -0.748 local terms energy: -88.926761 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -143.222735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.222735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.222735 (E_RNA) where: Base-Base interactions energy: -69.447 where: short stacking energy: -44.252 Base-Backbone interact. energy: 1.988 local terms energy: -75.763283 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -124.793256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.793256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.793256 (E_RNA) where: Base-Base interactions energy: -44.457 where: short stacking energy: -30.812 Base-Backbone interact. energy: -0.139 local terms energy: -80.197647 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: 2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -119.889912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.889912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.889912 (E_RNA) where: Base-Base interactions energy: -47.211 where: short stacking energy: -32.237 Base-Backbone interact. energy: -1.638 local terms energy: -71.040684 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -102.833889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.833889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.833889 (E_RNA) where: Base-Base interactions energy: -39.883 where: short stacking energy: -31.803 Base-Backbone interact. energy: 1.122 local terms energy: -64.072845 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -12.100 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -388.108293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.108293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.108293 (E_RNA) where: Base-Base interactions energy: -273.341 where: short stacking energy: -106.288 Base-Backbone interact. energy: -0.516 local terms energy: -114.251285 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -353.504542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.504542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.504542 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.970 local terms energy: -104.561187 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -23.677 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: 6 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -272.947463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.947463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.947463 (E_RNA) where: Base-Base interactions energy: -176.822 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.224 local terms energy: -95.901132 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -257.855189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.855189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.855189 (E_RNA) where: Base-Base interactions energy: -159.458 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.582 local terms energy: -97.815033 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -143.557726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.557726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.557726 (E_RNA) where: Base-Base interactions energy: -58.883 where: short stacking energy: -44.415 Base-Backbone interact. energy: 0.759 local terms energy: -85.433303 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -19.381 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -115.835866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.835866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.835866 (E_RNA) where: Base-Base interactions energy: -47.997 where: short stacking energy: -24.358 Base-Backbone interact. energy: -1.139 local terms energy: -66.699375 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -15.256 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -106.300036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.300036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.300036 (E_RNA) where: Base-Base interactions energy: -29.182 where: short stacking energy: -14.344 Base-Backbone interact. energy: 2.870 local terms energy: -79.987545 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: 7.200 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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -108.016809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.016809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.016809 (E_RNA) where: Base-Base interactions energy: -40.502 where: short stacking energy: -39.590 Base-Backbone interact. energy: -0.667 local terms energy: -68.076480 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -8.756 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: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -381.147592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.147592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.147592 (E_RNA) where: Base-Base interactions energy: -278.715 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.396 local terms energy: -102.036243 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -351.765128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.765128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.765128 (E_RNA) where: Base-Base interactions energy: -244.314 where: short stacking energy: -99.582 Base-Backbone interact. energy: -1.049 local terms energy: -106.402369 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -279.962878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.962878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.962878 (E_RNA) where: Base-Base interactions energy: -173.738 where: short stacking energy: -68.396 Base-Backbone interact. energy: -1.131 local terms energy: -105.094549 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -254.667229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.667229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.667229 (E_RNA) where: Base-Base interactions energy: -152.726 where: short stacking energy: -64.733 Base-Backbone interact. energy: -0.546 local terms energy: -101.395411 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -147.106909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.106909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.106909 (E_RNA) where: Base-Base interactions energy: -59.260 where: short stacking energy: -40.784 Base-Backbone interact. energy: -0.486 local terms energy: -87.360343 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -112.374819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.374819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.374819 (E_RNA) where: Base-Base interactions energy: -30.666 where: short stacking energy: -30.608 Base-Backbone interact. energy: 2.077 local terms energy: -83.785967 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -97.397537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.397537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.397537 (E_RNA) where: Base-Base interactions energy: -22.553 where: short stacking energy: -19.242 Base-Backbone interact. energy: -0.384 local terms energy: -74.459969 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: 2.365 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: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -106.452433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.452433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.452433 (E_RNA) where: Base-Base interactions energy: -35.443 where: short stacking energy: -24.512 Base-Backbone interact. energy: -0.655 local terms energy: -70.353667 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -387.357004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.357004 (E_RNA) where: Base-Base interactions energy: -275.312 where: short stacking energy: -103.372 Base-Backbone interact. energy: -0.716 local terms energy: -111.329610 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -346.730317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.730317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.730317 (E_RNA) where: Base-Base interactions energy: -235.449 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.398 local terms energy: -110.883372 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -23.577 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: 125 Temperature: 1.028571 Total energy: -278.689810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.689810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.689810 (E_RNA) where: Base-Base interactions energy: -186.882 where: short stacking energy: -83.329 Base-Backbone interact. energy: -0.261 local terms energy: -91.546486 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -13.301 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: 6 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -257.772360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.772360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.772360 (E_RNA) where: Base-Base interactions energy: -164.352 where: short stacking energy: -66.352 Base-Backbone interact. energy: 0.808 local terms energy: -94.228961 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -17.147 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: 5 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -162.590285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.590285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.590285 (E_RNA) where: Base-Base interactions energy: -74.629 where: short stacking energy: -44.824 Base-Backbone interact. energy: -0.220 local terms energy: -88.478367 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -127.695388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.695388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.695388 (E_RNA) where: Base-Base interactions energy: -53.372 where: short stacking energy: -40.414 Base-Backbone interact. energy: -0.493 local terms energy: -73.830122 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -13.823 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -110.680523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.680523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.680523 (E_RNA) where: Base-Base interactions energy: -31.725 where: short stacking energy: -28.528 Base-Backbone interact. energy: -0.169 local terms energy: -78.786544 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -91.343494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.343494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.343494 (E_RNA) where: Base-Base interactions energy: -11.702 where: short stacking energy: -8.136 Base-Backbone interact. energy: 3.184 local terms energy: -82.824996 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -380.823195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.823195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.823195 (E_RNA) where: Base-Base interactions energy: -264.190 where: short stacking energy: -98.922 Base-Backbone interact. energy: -0.581 local terms energy: -116.051843 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -336.494949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.494949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.494949 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -92.588 Base-Backbone interact. energy: -0.153 local terms energy: -108.053962 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -283.016094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.016094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.016094 (E_RNA) where: Base-Base interactions energy: -180.441 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.698 local terms energy: -101.877424 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -273.987916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.987916 (E_RNA) where: Base-Base interactions energy: -168.144 where: short stacking energy: -74.293 Base-Backbone interact. energy: -0.516 local terms energy: -105.907636 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -183.359630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.359630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.359630 (E_RNA) where: Base-Base interactions energy: -103.916 where: short stacking energy: -51.128 Base-Backbone interact. energy: 1.491 local terms energy: -80.934687 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -16.242 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -129.906768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.906768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.906768 (E_RNA) where: Base-Base interactions energy: -53.659 where: short stacking energy: -39.453 Base-Backbone interact. energy: -1.752 local terms energy: -74.557249 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -102.030500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.030500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.030500 (E_RNA) where: Base-Base interactions energy: -38.032 where: short stacking energy: -27.913 Base-Backbone interact. energy: 0.192 local terms energy: -64.191331 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: 8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -102.042020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.042020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.042020 (E_RNA) where: Base-Base interactions energy: -27.798 where: short stacking energy: -27.395 Base-Backbone interact. energy: 0.248 local terms energy: -74.491701 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -377.754348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.754348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.754348 (E_RNA) where: Base-Base interactions energy: -270.012 where: short stacking energy: -98.598 Base-Backbone interact. energy: 0.738 local terms energy: -108.480170 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -346.676295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.676295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.676295 (E_RNA) where: Base-Base interactions energy: -237.441 where: short stacking energy: -103.450 Base-Backbone interact. energy: -0.645 local terms energy: -108.590939 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -28.106 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: 7 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -266.324773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.324773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.324773 (E_RNA) where: Base-Base interactions energy: -168.041 where: short stacking energy: -75.553 Base-Backbone interact. energy: 3.082 local terms energy: -101.365847 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -14.559 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -254.667393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.667393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.667393 (E_RNA) where: Base-Base interactions energy: -157.549 where: short stacking energy: -72.698 Base-Backbone interact. energy: -0.318 local terms energy: -96.799882 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -176.255946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.255946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.255946 (E_RNA) where: Base-Base interactions energy: -90.029 where: short stacking energy: -48.766 Base-Backbone interact. energy: -0.066 local terms energy: -86.161736 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -114.707350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.707350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.707350 (E_RNA) where: Base-Base interactions energy: -32.565 where: short stacking energy: -26.598 Base-Backbone interact. energy: -0.229 local terms energy: -82.888029 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -105.165845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.165845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.165845 (E_RNA) where: Base-Base interactions energy: -32.891 where: short stacking energy: -27.377 Base-Backbone interact. energy: 0.379 local terms energy: -74.031583 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: 8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -100.587243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.587243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.587243 (E_RNA) where: Base-Base interactions energy: -32.429 where: short stacking energy: -25.475 Base-Backbone interact. energy: -0.373 local terms energy: -67.784528 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: 6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -375.942467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.942467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.942467 (E_RNA) where: Base-Base interactions energy: -264.450 where: short stacking energy: -96.219 Base-Backbone interact. energy: 0.444 local terms energy: -111.936503 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -330.578699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.578699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578699 (E_RNA) where: Base-Base interactions energy: -228.953 where: short stacking energy: -92.056 Base-Backbone interact. energy: 1.227 local terms energy: -102.852674 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -254.329754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.329754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.329754 (E_RNA) where: Base-Base interactions energy: -151.698 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.115 local terms energy: -102.517461 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -284.258964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.258964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.258964 (E_RNA) where: Base-Base interactions energy: -176.692 where: short stacking energy: -83.781 Base-Backbone interact. energy: -0.657 local terms energy: -106.909964 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -144.133529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.133529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.133529 (E_RNA) where: Base-Base interactions energy: -65.141 where: short stacking energy: -20.685 Base-Backbone interact. energy: 1.429 local terms energy: -80.422465 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -114.449202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.449202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.449202 (E_RNA) where: Base-Base interactions energy: -38.344 where: short stacking energy: -30.830 Base-Backbone interact. energy: -0.800 local terms energy: -75.304780 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -109.489692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.489692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.489692 (E_RNA) where: Base-Base interactions energy: -51.285 where: short stacking energy: -34.574 Base-Backbone interact. energy: 2.104 local terms energy: -60.308608 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: 4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -105.043381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.043381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.043381 (E_RNA) where: Base-Base interactions energy: -37.545 where: short stacking energy: -35.096 Base-Backbone interact. energy: 0.240 local terms energy: -67.737934 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: 5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -368.444396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.444396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.444396 (E_RNA) where: Base-Base interactions energy: -256.848 where: short stacking energy: -98.546 Base-Backbone interact. energy: -0.008 local terms energy: -111.589949 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -326.968372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.968372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.968372 (E_RNA) where: Base-Base interactions energy: -225.493 where: short stacking energy: -78.711 Base-Backbone interact. energy: -1.385 local terms energy: -100.090332 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -272.265555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.265555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.265555 (E_RNA) where: Base-Base interactions energy: -154.788 where: short stacking energy: -74.812 Base-Backbone interact. energy: -0.143 local terms energy: -117.334230 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -15.632 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: 129 Temperature: 1.092857 Total energy: -298.194192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.194192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.194192 (E_RNA) where: Base-Base interactions energy: -195.341 where: short stacking energy: -93.443 Base-Backbone interact. energy: 0.250 local terms energy: -104.002967 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -141.095566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.095566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.095566 (E_RNA) where: Base-Base interactions energy: -54.535 where: short stacking energy: -39.257 Base-Backbone interact. energy: -1.390 local terms energy: -85.170725 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -1.664 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: 2 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -113.545494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.545494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.545494 (E_RNA) where: Base-Base interactions energy: -46.777 where: short stacking energy: -32.029 Base-Backbone interact. energy: 0.057 local terms energy: -66.825707 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: 6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -134.014174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.014174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.014174 (E_RNA) where: Base-Base interactions energy: -61.756 where: short stacking energy: -39.483 Base-Backbone interact. energy: -0.769 local terms energy: -71.488776 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -105.198707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.198707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.198707 (E_RNA) where: Base-Base interactions energy: -43.789 where: short stacking energy: -33.145 Base-Backbone interact. energy: 1.676 local terms energy: -63.085583 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -379.110800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.110800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.110800 (E_RNA) where: Base-Base interactions energy: -265.088 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.033 local terms energy: -113.990022 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -340.799110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.799110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.799110 (E_RNA) where: Base-Base interactions energy: -234.532 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.581 local terms energy: -105.686419 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -26.206 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: 6 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -317.386556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.386556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.386556 (E_RNA) where: Base-Base interactions energy: -202.231 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.993 local terms energy: -114.875659 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -282.517597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.517597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.517597 (E_RNA) where: Base-Base interactions energy: -178.220 where: short stacking energy: -85.540 Base-Backbone interact. energy: -0.854 local terms energy: -103.443464 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -137.973464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.973464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.973464 (E_RNA) where: Base-Base interactions energy: -68.427 where: short stacking energy: -40.231 Base-Backbone interact. energy: 3.450 local terms energy: -72.995831 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -99.857495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.857495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.857495 (E_RNA) where: Base-Base interactions energy: -28.888 where: short stacking energy: -21.490 Base-Backbone interact. energy: 2.251 local terms energy: -73.220784 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: 3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -114.947503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.947503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.947503 (E_RNA) where: Base-Base interactions energy: -37.804 where: short stacking energy: -36.093 Base-Backbone interact. energy: 0.807 local terms energy: -78.228221 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -119.479263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.479263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.479263 (E_RNA) where: Base-Base interactions energy: -51.314 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.682 local terms energy: -67.483931 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: 7.067 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -377.008322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008322 (E_RNA) where: Base-Base interactions energy: -270.767 where: short stacking energy: -103.521 Base-Backbone interact. energy: 0.371 local terms energy: -106.612841 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -340.018349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.018349 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -94.901 Base-Backbone interact. energy: -1.056 local terms energy: -107.285345 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -329.826421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.826421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.826421 (E_RNA) where: Base-Base interactions energy: -214.759 where: short stacking energy: -101.748 Base-Backbone interact. energy: -0.220 local terms energy: -115.632095 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -276.561911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.561911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.561911 (E_RNA) where: Base-Base interactions energy: -178.261 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.866 local terms energy: -97.435543 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -108.157431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.157431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.157431 (E_RNA) where: Base-Base interactions energy: -32.612 where: short stacking energy: -27.483 Base-Backbone interact. energy: -1.576 local terms energy: -73.969532 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: 4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -137.248309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.248309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.248309 (E_RNA) where: Base-Base interactions energy: -52.148 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.643 local terms energy: -84.457084 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -110.678837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.678837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.678837 (E_RNA) where: Base-Base interactions energy: -35.716 where: short stacking energy: -24.343 Base-Backbone interact. energy: -1.909 local terms energy: -73.053203 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: 2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -122.092567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.092567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.092567 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -27.657 Base-Backbone interact. energy: -0.453 local terms energy: -71.558017 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -336.245929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.245929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.245929 (E_RNA) where: Base-Base interactions energy: -223.727 where: short stacking energy: -81.363 Base-Backbone interact. energy: -1.257 local terms energy: -111.262246 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -17.331 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: 4 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -363.825902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825902 (E_RNA) where: Base-Base interactions energy: -255.651 where: short stacking energy: -96.350 Base-Backbone interact. energy: -0.124 local terms energy: -108.051467 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -310.136969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.136969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.136969 (E_RNA) where: Base-Base interactions energy: -209.528 where: short stacking energy: -90.809 Base-Backbone interact. energy: -0.497 local terms energy: -100.143798 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -269.030228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.030228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.030228 (E_RNA) where: Base-Base interactions energy: -170.616 where: short stacking energy: -73.103 Base-Backbone interact. energy: -0.346 local terms energy: -98.068050 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -147.804001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.804001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.804001 (E_RNA) where: Base-Base interactions energy: -72.014 where: short stacking energy: -57.468 Base-Backbone interact. energy: -0.222 local terms energy: -75.855790 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -127.179008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.179008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.179008 (E_RNA) where: Base-Base interactions energy: -51.839 where: short stacking energy: -41.599 Base-Backbone interact. energy: 1.533 local terms energy: -77.174864 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -125.533948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.533948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.533948 (E_RNA) where: Base-Base interactions energy: -51.291 where: short stacking energy: -41.815 Base-Backbone interact. energy: -0.049 local terms energy: -75.056819 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -100.316483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.316483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.316483 (E_RNA) where: Base-Base interactions energy: -30.767 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.862 local terms energy: -69.379582 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: 4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -338.958471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.958471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.958471 (E_RNA) where: Base-Base interactions energy: -227.740 where: short stacking energy: -87.158 Base-Backbone interact. energy: 0.052 local terms energy: -111.270611 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -381.254507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.254507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.254507 (E_RNA) where: Base-Base interactions energy: -271.050 where: short stacking energy: -108.242 Base-Backbone interact. energy: -0.101 local terms energy: -110.104009 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -18.286 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: 133 Temperature: 1.028571 Total energy: -317.176710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.176710 (E_RNA) where: Base-Base interactions energy: -205.863 where: short stacking energy: -93.420 Base-Backbone interact. energy: -0.288 local terms energy: -111.025739 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -284.608068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.608068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.608068 (E_RNA) where: Base-Base interactions energy: -174.192 where: short stacking energy: -88.703 Base-Backbone interact. energy: -0.559 local terms energy: -110.044482 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -152.002579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.002579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.002579 (E_RNA) where: Base-Base interactions energy: -70.902 where: short stacking energy: -34.359 Base-Backbone interact. energy: -0.790 local terms energy: -80.309903 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -119.012778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.012778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.012778 (E_RNA) where: Base-Base interactions energy: -50.266 where: short stacking energy: -27.156 Base-Backbone interact. energy: 0.015 local terms energy: -68.761588 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -122.867454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.867454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.867454 (E_RNA) where: Base-Base interactions energy: -46.248 where: short stacking energy: -28.625 Base-Backbone interact. energy: -0.903 local terms energy: -76.067251 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -91.802345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.802345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.802345 (E_RNA) where: Base-Base interactions energy: -35.569 where: short stacking energy: -29.801 Base-Backbone interact. energy: -1.840 local terms energy: -54.393020 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -4.998 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: 7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -374.081432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.081432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.081432 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.600 local terms energy: -107.957087 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -327.357466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.357466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.357466 (E_RNA) where: Base-Base interactions energy: -226.202 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.433 local terms energy: -100.722425 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -302.963236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.963236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.963236 (E_RNA) where: Base-Base interactions energy: -192.419 where: short stacking energy: -83.631 Base-Backbone interact. energy: 0.146 local terms energy: -110.690668 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -23.990 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: 7 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -258.941017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.941017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.941017 (E_RNA) where: Base-Base interactions energy: -153.814 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.863 local terms energy: -104.263968 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -132.646451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.646451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.646451 (E_RNA) where: Base-Base interactions energy: -50.028 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.560 local terms energy: -82.058372 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: 3.073 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: 134 Temperature: 1.221429 Total energy: -117.979200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.979200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.979200 (E_RNA) where: Base-Base interactions energy: -51.570 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.772 local terms energy: -65.637661 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: 9.374 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: 5 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -122.327361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.327361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.327361 (E_RNA) where: Base-Base interactions energy: -47.059 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.914 local terms energy: -74.354928 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -3.312 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: 134 Temperature: 1.350000 Total energy: -100.095453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.095453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.095453 (E_RNA) where: Base-Base interactions energy: -36.019 where: short stacking energy: -23.353 Base-Backbone interact. energy: -1.315 local terms energy: -62.761501 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: 5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -379.141078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.141078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.141078 (E_RNA) where: Base-Base interactions energy: -275.621 where: short stacking energy: -111.434 Base-Backbone interact. energy: 0.583 local terms energy: -104.109174 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -346.988593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.988593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.988593 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -93.306 Base-Backbone interact. energy: 0.180 local terms energy: -108.918495 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -20.525 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: 6 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -287.550449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.550449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.550449 (E_RNA) where: Base-Base interactions energy: -174.680 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.494 local terms energy: -112.503060 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -259.049118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.049118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.049118 (E_RNA) where: Base-Base interactions energy: -152.270 where: short stacking energy: -71.587 Base-Backbone interact. energy: -1.201 local terms energy: -105.579034 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -154.357027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.357027 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -44.649 Base-Backbone interact. energy: -0.290 local terms energy: -85.685666 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -139.836426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.836426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.836426 (E_RNA) where: Base-Base interactions energy: -49.343 where: short stacking energy: -39.879 Base-Backbone interact. energy: 0.054 local terms energy: -90.547882 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -110.354213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.354213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.354213 (E_RNA) where: Base-Base interactions energy: -35.082 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.736 local terms energy: -74.536498 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -89.104004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.104004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.104004 (E_RNA) where: Base-Base interactions energy: -21.043 where: short stacking energy: -15.928 Base-Backbone interact. energy: -0.030 local terms energy: -68.545112 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -4.078 tors. eta vs tors. theta energy: 3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -389.417647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.417647 (E_RNA) where: Base-Base interactions energy: -280.129 where: short stacking energy: -110.815 Base-Backbone interact. energy: -0.089 local terms energy: -109.461765 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -357.954878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.954878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954878 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -92.345 Base-Backbone interact. energy: -0.240 local terms energy: -117.515894 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -22.540 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: 6 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -295.079535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.079535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.079535 (E_RNA) where: Base-Base interactions energy: -190.938 where: short stacking energy: -85.443 Base-Backbone interact. energy: 0.657 local terms energy: -108.501287 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -265.927013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.927013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.927013 (E_RNA) where: Base-Base interactions energy: -164.901 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.142 local terms energy: -102.375581 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -155.351825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.351825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.351825 (E_RNA) where: Base-Base interactions energy: -86.727 where: short stacking energy: -40.739 Base-Backbone interact. energy: -1.515 local terms energy: -67.110203 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -129.752800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.752800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.752800 (E_RNA) where: Base-Base interactions energy: -55.484 where: short stacking energy: -46.796 Base-Backbone interact. energy: -0.240 local terms energy: -74.976985 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -99.266470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.266470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.266470 (E_RNA) where: Base-Base interactions energy: -31.514 where: short stacking energy: -28.211 Base-Backbone interact. energy: 0.146 local terms energy: -68.586797 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: 2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -93.407550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.407550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.407550 (E_RNA) where: Base-Base interactions energy: -35.428 where: short stacking energy: -35.428 Base-Backbone interact. energy: -0.349 local terms energy: -57.630962 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: 8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -386.577207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.577207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.577207 (E_RNA) where: Base-Base interactions energy: -274.949 where: short stacking energy: -106.386 Base-Backbone interact. energy: -0.239 local terms energy: -112.558578 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -344.614420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.614420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.614420 (E_RNA) where: Base-Base interactions energy: -240.309 where: short stacking energy: -92.438 Base-Backbone interact. energy: 0.795 local terms energy: -105.100647 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -19.881 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -278.581782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.581782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.581782 (E_RNA) where: Base-Base interactions energy: -183.002 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.831 local terms energy: -94.749270 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -259.340337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.340337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.340337 (E_RNA) where: Base-Base interactions energy: -157.790 where: short stacking energy: -74.481 Base-Backbone interact. energy: -0.496 local terms energy: -101.054023 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -164.405878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.405878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.405878 (E_RNA) where: Base-Base interactions energy: -85.793 where: short stacking energy: -47.515 Base-Backbone interact. energy: -0.038 local terms energy: -78.575350 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -3.774 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: 5 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -123.142997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.142997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.142997 (E_RNA) where: Base-Base interactions energy: -39.223 where: short stacking energy: -33.737 Base-Backbone interact. energy: -0.447 local terms energy: -83.473583 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -117.121727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.121727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.121727 (E_RNA) where: Base-Base interactions energy: -37.055 where: short stacking energy: -29.008 Base-Backbone interact. energy: 0.124 local terms energy: -80.760364 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -92.489980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.489980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.489980 (E_RNA) where: Base-Base interactions energy: -23.502 where: short stacking energy: -19.804 Base-Backbone interact. energy: -1.348 local terms energy: -67.745617 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: 13.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -384.767735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.767735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.767735 (E_RNA) where: Base-Base interactions energy: -269.513 where: short stacking energy: -101.437 Base-Backbone interact. energy: -0.439 local terms energy: -115.508849 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -337.566049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.566049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.566049 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -91.690 Base-Backbone interact. energy: 0.235 local terms energy: -101.901780 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -12.290 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -292.814278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.814278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.814278 (E_RNA) where: Base-Base interactions energy: -190.217 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.709 local terms energy: -101.888141 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -21.465 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -259.519345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.519345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.519345 (E_RNA) where: Base-Base interactions energy: -166.002 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.257 local terms energy: -93.260243 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -19.532 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: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -194.353597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.353597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.353597 (E_RNA) where: Base-Base interactions energy: -110.286 where: short stacking energy: -55.929 Base-Backbone interact. energy: -0.293 local terms energy: -83.774611 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -126.495065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.495065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.495065 (E_RNA) where: Base-Base interactions energy: -42.071 where: short stacking energy: -36.999 Base-Backbone interact. energy: -0.033 local terms energy: -84.390250 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: 0.893 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: 2 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -126.567183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.567183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.567183 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -25.076 Base-Backbone interact. energy: -0.267 local terms energy: -86.452925 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -81.059414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.059414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.059414 (E_RNA) where: Base-Base interactions energy: -26.197 where: short stacking energy: -16.423 Base-Backbone interact. energy: -0.336 local terms energy: -54.525853 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -1.248 tors. eta vs tors. theta energy: 5.221 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -370.243792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.243792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.243792 (E_RNA) where: Base-Base interactions energy: -261.727 where: short stacking energy: -94.711 Base-Backbone interact. energy: -0.455 local terms energy: -108.514968 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -361.736368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.736368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.736368 (E_RNA) where: Base-Base interactions energy: -255.501 where: short stacking energy: -92.860 Base-Backbone interact. energy: -0.227 local terms energy: -106.008210 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -24.073 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: 6 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -302.058039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.058039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.058039 (E_RNA) where: Base-Base interactions energy: -191.323 where: short stacking energy: -95.659 Base-Backbone interact. energy: -0.946 local terms energy: -109.973519 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -188.474191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.474191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.474191 (E_RNA) where: Base-Base interactions energy: -98.574 where: short stacking energy: -48.551 Base-Backbone interact. energy: -0.563 local terms energy: -89.336444 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -6.655 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: 139 Temperature: 1.157143 Total energy: -271.292477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.292477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.292477 (E_RNA) where: Base-Base interactions energy: -167.971 where: short stacking energy: -90.011 Base-Backbone interact. energy: -0.212 local terms energy: -103.109437 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -22.698 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -145.975688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.975688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.975688 (E_RNA) where: Base-Base interactions energy: -69.018 where: short stacking energy: -45.268 Base-Backbone interact. energy: -0.806 local terms energy: -76.151477 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -113.013657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.013657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.013657 (E_RNA) where: Base-Base interactions energy: -34.039 where: short stacking energy: -24.168 Base-Backbone interact. energy: -0.451 local terms energy: -78.523150 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -105.640410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.640410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.640410 (E_RNA) where: Base-Base interactions energy: -34.887 where: short stacking energy: -34.960 Base-Backbone interact. energy: 1.070 local terms energy: -71.823423 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -361.965462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.965462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.965462 (E_RNA) where: Base-Base interactions energy: -248.346 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.501 local terms energy: -113.927944 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -363.595306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.595306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.595306 (E_RNA) where: Base-Base interactions energy: -255.081 where: short stacking energy: -92.887 Base-Backbone interact. energy: -0.108 local terms energy: -108.406542 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -295.956905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.956905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.956905 (E_RNA) where: Base-Base interactions energy: -201.322 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.680 local terms energy: -93.954881 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -195.315141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.315141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.315141 (E_RNA) where: Base-Base interactions energy: -107.018 where: short stacking energy: -56.540 Base-Backbone interact. energy: 1.205 local terms energy: -89.502272 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -5.159 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: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -264.570521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.570521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.570521 (E_RNA) where: Base-Base interactions energy: -156.200 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.320 local terms energy: -108.051262 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -22.339 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: 5 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -144.059727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.059727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.059727 (E_RNA) where: Base-Base interactions energy: -57.369 where: short stacking energy: -39.127 Base-Backbone interact. energy: -0.264 local terms energy: -86.426302 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -109.167105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.167105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.167105 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.580 local terms energy: -58.071177 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: 6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -91.845590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.845590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.845590 (E_RNA) where: Base-Base interactions energy: -30.211 where: short stacking energy: -25.929 Base-Backbone interact. energy: -0.096 local terms energy: -61.589954 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -11.443 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: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -367.878079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.878079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.878079 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -98.168 Base-Backbone interact. energy: -1.447 local terms energy: -109.036537 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -374.207406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.207406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.207406 (E_RNA) where: Base-Base interactions energy: -261.055 where: short stacking energy: -101.911 Base-Backbone interact. energy: 0.675 local terms energy: -113.827835 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -300.382222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.382222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.382222 (E_RNA) where: Base-Base interactions energy: -189.512 where: short stacking energy: -82.677 Base-Backbone interact. energy: 0.822 local terms energy: -111.692056 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -265.195594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.195594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.195594 (E_RNA) where: Base-Base interactions energy: -165.391 where: short stacking energy: -74.890 Base-Backbone interact. energy: 0.409 local terms energy: -100.213284 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -190.678471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.678471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.678471 (E_RNA) where: Base-Base interactions energy: -104.089 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.477 local terms energy: -86.112463 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -152.382155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.382155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.382155 (E_RNA) where: Base-Base interactions energy: -65.522 where: short stacking energy: -50.061 Base-Backbone interact. energy: -0.382 local terms energy: -86.477471 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -104.779885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.779885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.779885 (E_RNA) where: Base-Base interactions energy: -36.407 where: short stacking energy: -35.014 Base-Backbone interact. energy: 0.178 local terms energy: -68.550875 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -109.283891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.283891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.283891 (E_RNA) where: Base-Base interactions energy: -43.683 where: short stacking energy: -28.160 Base-Backbone interact. energy: 1.424 local terms energy: -67.076168 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -384.424146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.424146 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -100.665 Base-Backbone interact. energy: -0.164 local terms energy: -119.263128 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -355.665961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.665961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.665961 (E_RNA) where: Base-Base interactions energy: -250.057 where: short stacking energy: -89.958 Base-Backbone interact. energy: -0.455 local terms energy: -105.153719 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -275.147298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.147298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.147298 (E_RNA) where: Base-Base interactions energy: -163.997 where: short stacking energy: -82.534 Base-Backbone interact. energy: 0.289 local terms energy: -111.439019 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -298.618040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.618040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.618040 (E_RNA) where: Base-Base interactions energy: -182.212 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.345 local terms energy: -116.060621 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -169.997265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.997265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.997265 (E_RNA) where: Base-Base interactions energy: -78.523 where: short stacking energy: -59.854 Base-Backbone interact. energy: 0.194 local terms energy: -91.667746 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -213.242732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.242732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.242732 (E_RNA) where: Base-Base interactions energy: -121.312 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.078 local terms energy: -91.852999 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -14.110 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: 2 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -116.956279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.956279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.956279 (E_RNA) where: Base-Base interactions energy: -28.527 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.585 local terms energy: -87.844340 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: 3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -99.994519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.994519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.994519 (E_RNA) where: Base-Base interactions energy: -34.005 where: short stacking energy: -32.713 Base-Backbone interact. energy: -0.586 local terms energy: -65.723006 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -378.129504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.129504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.129504 (E_RNA) where: Base-Base interactions energy: -268.556 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.060 local terms energy: -109.514230 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -359.219732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.219732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.219732 (E_RNA) where: Base-Base interactions energy: -245.644 where: short stacking energy: -94.047 Base-Backbone interact. energy: 0.962 local terms energy: -114.537603 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -272.557274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.557274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.557274 (E_RNA) where: Base-Base interactions energy: -159.895 where: short stacking energy: -75.960 Base-Backbone interact. energy: -0.261 local terms energy: -112.400533 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -19.281 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -314.312070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.312070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.312070 (E_RNA) where: Base-Base interactions energy: -196.577 where: short stacking energy: -95.504 Base-Backbone interact. energy: -0.147 local terms energy: -117.587207 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -170.334674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.334674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.334674 (E_RNA) where: Base-Base interactions energy: -85.905 where: short stacking energy: -38.606 Base-Backbone interact. energy: 0.462 local terms energy: -84.892171 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -219.215012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.215012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.215012 (E_RNA) where: Base-Base interactions energy: -125.067 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.273 local terms energy: -93.874076 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -106.600113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.600113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.600113 (E_RNA) where: Base-Base interactions energy: -33.033 where: short stacking energy: -22.778 Base-Backbone interact. energy: 0.377 local terms energy: -73.943421 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: 7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -103.218992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.218992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.218992 (E_RNA) where: Base-Base interactions energy: -34.704 where: short stacking energy: -27.471 Base-Backbone interact. energy: -0.425 local terms energy: -68.089255 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: 6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -379.150237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.150237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.150237 (E_RNA) where: Base-Base interactions energy: -270.428 where: short stacking energy: -106.056 Base-Backbone interact. energy: -0.076 local terms energy: -108.824567 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -365.366945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.366945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366945 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -101.825 Base-Backbone interact. energy: -1.480 local terms energy: -115.652726 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -317.283346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.283346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.283346 (E_RNA) where: Base-Base interactions energy: -207.875 where: short stacking energy: -92.665 Base-Backbone interact. energy: -0.285 local terms energy: -109.123333 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -23.985 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: 144 Temperature: 1.092857 Total energy: -256.716367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.716367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.716367 (E_RNA) where: Base-Base interactions energy: -152.486 where: short stacking energy: -63.145 Base-Backbone interact. energy: -0.453 local terms energy: -103.777901 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -180.786300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.786300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.786300 (E_RNA) where: Base-Base interactions energy: -106.543 where: short stacking energy: -36.856 Base-Backbone interact. energy: -1.072 local terms energy: -73.171152 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -5.026 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: 5 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -158.382005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.382005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.382005 (E_RNA) where: Base-Base interactions energy: -72.028 where: short stacking energy: -38.099 Base-Backbone interact. energy: -0.382 local terms energy: -85.972242 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -111.124608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.124608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.124608 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -35.500 Base-Backbone interact. energy: -0.465 local terms energy: -71.292868 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -94.165816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.165816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.165816 (E_RNA) where: Base-Base interactions energy: -20.202 where: short stacking energy: -17.387 Base-Backbone interact. energy: -0.593 local terms energy: -73.463312 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: 4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -377.909510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.909510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.909510 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -96.830 Base-Backbone interact. energy: 0.082 local terms energy: -115.357746 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -362.607503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.607503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.607503 (E_RNA) where: Base-Base interactions energy: -245.515 where: short stacking energy: -92.230 Base-Backbone interact. energy: 0.725 local terms energy: -117.817408 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -318.566898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.566898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.566898 (E_RNA) where: Base-Base interactions energy: -206.030 where: short stacking energy: -84.500 Base-Backbone interact. energy: 0.321 local terms energy: -112.858071 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -23.024 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: 7 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -244.335588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.335588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.335588 (E_RNA) where: Base-Base interactions energy: -152.323 where: short stacking energy: -70.070 Base-Backbone interact. energy: -0.992 local terms energy: -91.020463 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -162.375183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.375183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.375183 (E_RNA) where: Base-Base interactions energy: -81.530 where: short stacking energy: -41.805 Base-Backbone interact. energy: -1.391 local terms energy: -79.454227 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -8.427 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: 5 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -156.344369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.344369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.344369 (E_RNA) where: Base-Base interactions energy: -94.184 where: short stacking energy: -47.954 Base-Backbone interact. energy: 0.306 local terms energy: -62.466918 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -97.021058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.021058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.021058 (E_RNA) where: Base-Base interactions energy: -30.238 where: short stacking energy: -26.293 Base-Backbone interact. energy: -0.287 local terms energy: -66.496788 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -13.193 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -107.986964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.986964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.986964 (E_RNA) where: Base-Base interactions energy: -38.622 where: short stacking energy: -30.078 Base-Backbone interact. energy: -0.210 local terms energy: -69.155516 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -392.141054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.141054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.141054 (E_RNA) where: Base-Base interactions energy: -276.585 where: short stacking energy: -103.919 Base-Backbone interact. energy: -0.065 local terms energy: -115.746438 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -360.224943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.224943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.224943 (E_RNA) where: Base-Base interactions energy: -242.838 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.494 local terms energy: -117.069944 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -318.157781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.157781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.157781 (E_RNA) where: Base-Base interactions energy: -211.688 where: short stacking energy: -94.110 Base-Backbone interact. energy: -0.867 local terms energy: -105.602858 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -26.871 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -262.446539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.446539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.446539 (E_RNA) where: Base-Base interactions energy: -166.734 where: short stacking energy: -80.761 Base-Backbone interact. energy: -1.455 local terms energy: -94.257771 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -14.873 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -178.227621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.227621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.227621 (E_RNA) where: Base-Base interactions energy: -87.383 where: short stacking energy: -51.920 Base-Backbone interact. energy: -0.712 local terms energy: -90.132145 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -2.128 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: 3 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -161.926384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.926384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.926384 (E_RNA) where: Base-Base interactions energy: -82.457 where: short stacking energy: -47.970 Base-Backbone interact. energy: -0.454 local terms energy: -79.015889 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -111.087293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.087293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.087293 (E_RNA) where: Base-Base interactions energy: -42.590 where: short stacking energy: -31.615 Base-Backbone interact. energy: -0.595 local terms energy: -67.901703 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: 7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -99.599612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.599612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.599612 (E_RNA) where: Base-Base interactions energy: -33.023 where: short stacking energy: -22.990 Base-Backbone interact. energy: -1.246 local terms energy: -65.356728 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: 7.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -379.132755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.132755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.132755 (E_RNA) where: Base-Base interactions energy: -268.910 where: short stacking energy: -97.754 Base-Backbone interact. energy: 0.611 local terms energy: -111.759953 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -371.693544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.693544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.693544 (E_RNA) where: Base-Base interactions energy: -264.281 where: short stacking energy: -98.915 Base-Backbone interact. energy: 1.396 local terms energy: -108.808733 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -308.805174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.805174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805174 (E_RNA) where: Base-Base interactions energy: -199.289 where: short stacking energy: -90.341 Base-Backbone interact. energy: -1.713 local terms energy: -107.803296 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -13.371 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -257.209540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.209540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.209540 (E_RNA) where: Base-Base interactions energy: -156.109 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.157 local terms energy: -100.943846 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -13.919 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -173.966090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.966090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.966090 (E_RNA) where: Base-Base interactions energy: -97.184 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.297 local terms energy: -76.485610 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -168.563433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.563433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.563433 (E_RNA) where: Base-Base interactions energy: -86.825 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.401 local terms energy: -81.390363 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -92.058287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.058287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.058287 (E_RNA) where: Base-Base interactions energy: -26.525 where: short stacking energy: -22.654 Base-Backbone interact. energy: 0.608 local terms energy: -66.331281 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -14.747 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: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -80.426039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.426039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.426039 (E_RNA) where: Base-Base interactions energy: -20.740 where: short stacking energy: -19.073 Base-Backbone interact. energy: -1.313 local terms energy: -60.446118 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: 3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -370.529151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.529151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.529151 (E_RNA) where: Base-Base interactions energy: -259.110 where: short stacking energy: -101.595 Base-Backbone interact. energy: 1.776 local terms energy: -113.310212 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -375.210967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.210967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.210967 (E_RNA) where: Base-Base interactions energy: -258.574 where: short stacking energy: -98.740 Base-Backbone interact. energy: -0.656 local terms energy: -115.981068 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -311.120840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.120840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.120840 (E_RNA) where: Base-Base interactions energy: -210.014 where: short stacking energy: -90.744 Base-Backbone interact. energy: -0.456 local terms energy: -100.651309 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -272.496627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.496627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.496627 (E_RNA) where: Base-Base interactions energy: -172.602 where: short stacking energy: -75.051 Base-Backbone interact. energy: -1.106 local terms energy: -98.789028 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -11.966 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -173.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.359329 (E_RNA) where: Base-Base interactions energy: -95.688 where: short stacking energy: -50.401 Base-Backbone interact. energy: 0.530 local terms energy: -78.200685 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -152.397162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.397162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.397162 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -33.805 Base-Backbone interact. energy: 0.564 local terms energy: -90.861527 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -97.597859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.597859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.597859 (E_RNA) where: Base-Base interactions energy: -31.366 where: short stacking energy: -25.554 Base-Backbone interact. energy: 1.426 local terms energy: -67.658086 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: 0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -102.668208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.668208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.668208 (E_RNA) where: Base-Base interactions energy: -39.358 where: short stacking energy: -32.128 Base-Backbone interact. energy: 0.776 local terms energy: -64.085666 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: 4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -372.546963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.546963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.546963 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -98.157 Base-Backbone interact. energy: -0.249 local terms energy: -108.424367 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -21.722 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: 4 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -360.444765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.444765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.444765 (E_RNA) where: Base-Base interactions energy: -260.502 where: short stacking energy: -91.449 Base-Backbone interact. energy: -0.343 local terms energy: -99.779484 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -285.194526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.194526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.194526 (E_RNA) where: Base-Base interactions energy: -177.265 where: short stacking energy: -71.357 Base-Backbone interact. energy: -1.388 local terms energy: -106.541200 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -261.631672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.631672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.631672 (E_RNA) where: Base-Base interactions energy: -157.623 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.834 local terms energy: -103.174971 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -16.055 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: 5 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -194.058015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.058015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.058015 (E_RNA) where: Base-Base interactions energy: -109.370 where: short stacking energy: -48.374 Base-Backbone interact. energy: 1.789 local terms energy: -86.477675 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -5.114 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: 149 Temperature: 1.221429 Total energy: -153.712354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.712354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.712354 (E_RNA) where: Base-Base interactions energy: -70.281 where: short stacking energy: -44.142 Base-Backbone interact. energy: -0.250 local terms energy: -83.484819 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -105.147362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.147362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.147362 (E_RNA) where: Base-Base interactions energy: -31.450 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.178 local terms energy: -73.518625 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -94.302206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.302206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.302206 (E_RNA) where: Base-Base interactions energy: -27.574 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.380 local terms energy: -66.348048 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: 3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -375.148974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.148974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.148974 (E_RNA) where: Base-Base interactions energy: -269.081 where: short stacking energy: -101.313 Base-Backbone interact. energy: -0.835 local terms energy: -106.843373 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.498 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: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -363.447154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.447154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.447154 (E_RNA) where: Base-Base interactions energy: -267.890 where: short stacking energy: -92.854 Base-Backbone interact. energy: 2.436 local terms energy: -98.156901 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -272.738454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.738454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.738454 (E_RNA) where: Base-Base interactions energy: -164.799 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.845 local terms energy: -107.094376 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -284.046833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.046833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.046833 (E_RNA) where: Base-Base interactions energy: -191.478 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.573 local terms energy: -91.995517 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -198.156990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.156990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.156990 (E_RNA) where: Base-Base interactions energy: -114.281 where: short stacking energy: -45.864 Base-Backbone interact. energy: 0.015 local terms energy: -83.891368 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -145.081695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.081695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.081695 (E_RNA) where: Base-Base interactions energy: -76.371 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.860 local terms energy: -67.851528 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: 0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -102.010039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.010039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.010039 (E_RNA) where: Base-Base interactions energy: -43.718 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.463 local terms energy: -58.900918 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: 4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -88.289094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.289094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.289094 (E_RNA) where: Base-Base interactions energy: -27.872 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.688 local terms energy: -60.352785 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: 9.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -367.315358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.315358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315358 (E_RNA) where: Base-Base interactions energy: -267.841 where: short stacking energy: -99.328 Base-Backbone interact. energy: -0.141 local terms energy: -100.037441 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -370.324580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.324580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.324580 (E_RNA) where: Base-Base interactions energy: -256.890 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.157 local terms energy: -113.277451 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -289.511465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.511465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.511465 (E_RNA) where: Base-Base interactions energy: -177.657 where: short stacking energy: -78.526 Base-Backbone interact. energy: -0.397 local terms energy: -111.662824 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -302.489362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.489362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.489362 (E_RNA) where: Base-Base interactions energy: -195.551 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.056 local terms energy: -106.882888 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -180.616332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.616332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.616332 (E_RNA) where: Base-Base interactions energy: -97.282 where: short stacking energy: -48.503 Base-Backbone interact. energy: 0.677 local terms energy: -84.546201 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -156.895512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.895512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.895512 (E_RNA) where: Base-Base interactions energy: -74.353 where: short stacking energy: -43.083 Base-Backbone interact. energy: 0.281 local terms energy: -82.900708 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -104.449748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.449748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.449748 (E_RNA) where: Base-Base interactions energy: -28.702 where: short stacking energy: -25.813 Base-Backbone interact. energy: -0.602 local terms energy: -75.145694 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: 2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -88.129629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.129629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.129629 (E_RNA) where: Base-Base interactions energy: -27.013 where: short stacking energy: -14.166 Base-Backbone interact. energy: 1.200 local terms energy: -62.316969 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: 5.839 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -375.284337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.284337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.284337 (E_RNA) where: Base-Base interactions energy: -267.408 where: short stacking energy: -108.014 Base-Backbone interact. energy: -0.662 local terms energy: -107.213701 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -23.528 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: 4 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -370.476240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.476240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.476240 (E_RNA) where: Base-Base interactions energy: -261.703 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.437 local terms energy: -108.335951 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -325.915266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.915266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.915266 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.166 local terms energy: -115.753649 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -264.829504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.829504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.829504 (E_RNA) where: Base-Base interactions energy: -164.797 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.819 local terms energy: -99.213204 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -204.010598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.010598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.010598 (E_RNA) where: Base-Base interactions energy: -124.896 where: short stacking energy: -59.963 Base-Backbone interact. energy: -0.544 local terms energy: -78.571329 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -163.590820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.590820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.590820 (E_RNA) where: Base-Base interactions energy: -84.298 where: short stacking energy: -41.017 Base-Backbone interact. energy: 1.436 local terms energy: -80.728731 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -103.037592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.037592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.037592 (E_RNA) where: Base-Base interactions energy: -30.587 where: short stacking energy: -30.089 Base-Backbone interact. energy: 2.087 local terms energy: -74.958204 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: 0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -116.033963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.033963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.033963 (E_RNA) where: Base-Base interactions energy: -36.037 where: short stacking energy: -25.102 Base-Backbone interact. energy: -0.192 local terms energy: -79.805037 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: 5.251 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -376.060970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.060970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.060970 (E_RNA) where: Base-Base interactions energy: -267.471 where: short stacking energy: -110.505 Base-Backbone interact. energy: -0.345 local terms energy: -108.244982 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -25.019 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: 153 Temperature: 0.964286 Total energy: -359.712380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.712380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.712380 (E_RNA) where: Base-Base interactions energy: -257.159 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.289 local terms energy: -102.851726 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -307.442542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.442542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.442542 (E_RNA) where: Base-Base interactions energy: -193.978 where: short stacking energy: -85.184 Base-Backbone interact. energy: -0.099 local terms energy: -113.364955 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -26.552 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: 7 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -275.709568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.709568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.709568 (E_RNA) where: Base-Base interactions energy: -166.525 where: short stacking energy: -71.543 Base-Backbone interact. energy: -0.276 local terms energy: -108.908884 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -204.481842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.481842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.481842 (E_RNA) where: Base-Base interactions energy: -125.778 where: short stacking energy: -58.701 Base-Backbone interact. energy: 1.248 local terms energy: -80.575063 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -174.575909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.575909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.575909 (E_RNA) where: Base-Base interactions energy: -93.522 where: short stacking energy: -53.866 Base-Backbone interact. energy: -0.654 local terms energy: -80.399744 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -99.873493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.873493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.873493 (E_RNA) where: Base-Base interactions energy: -23.720 where: short stacking energy: -21.691 Base-Backbone interact. energy: -0.444 local terms energy: -75.709807 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: 5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -130.883870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.883870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.883870 (E_RNA) where: Base-Base interactions energy: -60.197 where: short stacking energy: -33.994 Base-Backbone interact. energy: 0.822 local terms energy: -71.508492 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -381.646066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.646066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.646066 (E_RNA) where: Base-Base interactions energy: -279.652 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.236 local terms energy: -102.193874 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -361.364717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.364717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.364717 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -98.972 Base-Backbone interact. energy: 0.979 local terms energy: -110.687811 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -23.071 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: 154 Temperature: 1.028571 Total energy: -346.766094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.766094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.766094 (E_RNA) where: Base-Base interactions energy: -234.965 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.631 local terms energy: -111.170205 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -263.502891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.502891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.502891 (E_RNA) where: Base-Base interactions energy: -156.888 where: short stacking energy: -72.600 Base-Backbone interact. energy: -0.194 local terms energy: -106.421243 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -181.838393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.838393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.838393 (E_RNA) where: Base-Base interactions energy: -96.977 where: short stacking energy: -59.960 Base-Backbone interact. energy: -1.024 local terms energy: -83.837552 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -186.292046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.292046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.292046 (E_RNA) where: Base-Base interactions energy: -117.735 where: short stacking energy: -55.840 Base-Backbone interact. energy: -0.220 local terms energy: -69.096159 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -8.002 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: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -117.902725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.902725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.902725 (E_RNA) where: Base-Base interactions energy: -44.836 where: short stacking energy: -45.359 Base-Backbone interact. energy: -0.201 local terms energy: -72.865860 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: 1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -108.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.004534 (E_RNA) where: Base-Base interactions energy: -34.645 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.054 local terms energy: -73.306050 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -380.737801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.737801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.737801 (E_RNA) where: Base-Base interactions energy: -267.670 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.346 local terms energy: -114.379727 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -359.421376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.421376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.421376 (E_RNA) where: Base-Base interactions energy: -241.779 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.314 local terms energy: -117.716069 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -327.140352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.140352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.140352 (E_RNA) where: Base-Base interactions energy: -215.606 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.007 local terms energy: -111.527145 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -27.730 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: 7 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -257.358572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.358572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.358572 (E_RNA) where: Base-Base interactions energy: -156.757 where: short stacking energy: -70.493 Base-Backbone interact. energy: -1.069 local terms energy: -99.533393 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -14.101 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: 3 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -173.418858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.418858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.418858 (E_RNA) where: Base-Base interactions energy: -90.354 where: short stacking energy: -57.468 Base-Backbone interact. energy: 0.637 local terms energy: -83.701136 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -10.232 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: 5 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -172.716799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.716799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.716799 (E_RNA) where: Base-Base interactions energy: -88.079 where: short stacking energy: -54.296 Base-Backbone interact. energy: -0.164 local terms energy: -85.390775 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -106.613470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.613470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.613470 (E_RNA) where: Base-Base interactions energy: -40.421 where: short stacking energy: -37.601 Base-Backbone interact. energy: 1.858 local terms energy: -68.050566 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -7.052 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -109.616347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.616347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.616347 (E_RNA) where: Base-Base interactions energy: -36.866 where: short stacking energy: -26.379 Base-Backbone interact. energy: -0.522 local terms energy: -72.271563 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -367.653985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.653985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.653985 (E_RNA) where: Base-Base interactions energy: -242.448 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.710 local terms energy: -124.495876 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -30.756 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: 156 Temperature: 0.964286 Total energy: -366.357792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.357792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.357792 (E_RNA) where: Base-Base interactions energy: -255.333 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.177 local terms energy: -110.847950 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -328.100730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.100730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.100730 (E_RNA) where: Base-Base interactions energy: -216.897 where: short stacking energy: -95.362 Base-Backbone interact. energy: 0.197 local terms energy: -112.288301 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -247.675471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.675471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.675471 (E_RNA) where: Base-Base interactions energy: -163.008 where: short stacking energy: -77.391 Base-Backbone interact. energy: -0.289 local terms energy: -84.378072 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -202.728186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.728186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.728186 (E_RNA) where: Base-Base interactions energy: -114.031 where: short stacking energy: -53.580 Base-Backbone interact. energy: -0.220 local terms energy: -88.477204 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -2.956 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: 3 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -173.685284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.685284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.685284 (E_RNA) where: Base-Base interactions energy: -93.438 where: short stacking energy: -49.824 Base-Backbone interact. energy: 2.448 local terms energy: -82.695022 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -112.927638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.927638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.927638 (E_RNA) where: Base-Base interactions energy: -49.926 where: short stacking energy: -38.264 Base-Backbone interact. energy: -0.501 local terms energy: -62.501433 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: 3.193 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: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -89.346317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.346317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.346317 (E_RNA) where: Base-Base interactions energy: -36.657 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.255 local terms energy: -52.434731 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -358.839776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.839776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.839776 (E_RNA) where: Base-Base interactions energy: -258.171 where: short stacking energy: -95.313 Base-Backbone interact. energy: 0.489 local terms energy: -101.157762 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -352.635860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.635860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.635860 (E_RNA) where: Base-Base interactions energy: -244.078 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.022 local terms energy: -110.357427 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -329.242815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.242815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.242815 (E_RNA) where: Base-Base interactions energy: -212.410 where: short stacking energy: -89.423 Base-Backbone interact. energy: -0.401 local terms energy: -116.540911 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -260.974826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.974826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.974826 (E_RNA) where: Base-Base interactions energy: -165.150 where: short stacking energy: -70.056 Base-Backbone interact. energy: -0.560 local terms energy: -95.264129 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -20.283 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: 5 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -208.037337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.037337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.037337 (E_RNA) where: Base-Base interactions energy: -121.503 where: short stacking energy: -50.800 Base-Backbone interact. energy: 0.306 local terms energy: -86.840662 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -156.042709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.042709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.042709 (E_RNA) where: Base-Base interactions energy: -74.736 where: short stacking energy: -31.453 Base-Backbone interact. energy: 0.184 local terms energy: -81.641032 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -118.523527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.523527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.523527 (E_RNA) where: Base-Base interactions energy: -55.129 where: short stacking energy: -30.070 Base-Backbone interact. energy: -0.247 local terms energy: -63.147455 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: 5.032 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -104.505733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.505733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.505733 (E_RNA) where: Base-Base interactions energy: -30.606 where: short stacking energy: -29.927 Base-Backbone interact. energy: 2.932 local terms energy: -77.203814 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -363.931380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.931380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.931380 (E_RNA) where: Base-Base interactions energy: -246.969 where: short stacking energy: -101.506 Base-Backbone interact. energy: -0.098 local terms energy: -118.922520 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.770 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: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -366.925143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925143 (E_RNA) where: Base-Base interactions energy: -259.498 where: short stacking energy: -109.812 Base-Backbone interact. energy: -0.033 local terms energy: -107.394491 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -323.052586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.052586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.052586 (E_RNA) where: Base-Base interactions energy: -213.773 where: short stacking energy: -88.782 Base-Backbone interact. energy: -0.241 local terms energy: -109.038382 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -262.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.915885 (E_RNA) where: Base-Base interactions energy: -174.661 where: short stacking energy: -66.172 Base-Backbone interact. energy: -1.656 local terms energy: -86.598700 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -196.746973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.746973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.746973 (E_RNA) where: Base-Base interactions energy: -115.389 where: short stacking energy: -52.737 Base-Backbone interact. energy: 0.185 local terms energy: -81.542998 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -10.520 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: 158 Temperature: 1.221429 Total energy: -175.629846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.629846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.629846 (E_RNA) where: Base-Base interactions energy: -88.560 where: short stacking energy: -51.446 Base-Backbone interact. energy: -0.298 local terms energy: -86.771303 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -8.004 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -129.055581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.055581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.055581 (E_RNA) where: Base-Base interactions energy: -61.712 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.726 local terms energy: -66.617010 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: 4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -109.553218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.553218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.553218 (E_RNA) where: Base-Base interactions energy: -42.406 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.489 local terms energy: -66.659071 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: 3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -358.836689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.836689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.836689 (E_RNA) where: Base-Base interactions energy: -265.854 where: short stacking energy: -99.849 Base-Backbone interact. energy: -0.148 local terms energy: -93.933786 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -367.025536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.025536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.025536 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -95.783 Base-Backbone interact. energy: -0.455 local terms energy: -117.559560 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -330.365829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.365829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.365829 (E_RNA) where: Base-Base interactions energy: -217.689 where: short stacking energy: -98.366 Base-Backbone interact. energy: -0.134 local terms energy: -114.959618 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -272.859590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.859590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.859590 (E_RNA) where: Base-Base interactions energy: -179.556 where: short stacking energy: -71.772 Base-Backbone interact. energy: -1.597 local terms energy: -91.706377 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -197.781450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.781450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.781450 (E_RNA) where: Base-Base interactions energy: -100.020 where: short stacking energy: -50.843 Base-Backbone interact. energy: -1.626 local terms energy: -96.135175 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -164.232362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.232362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.232362 (E_RNA) where: Base-Base interactions energy: -85.730 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.112 local terms energy: -78.389822 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.450 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -151.862058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.862058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.862058 (E_RNA) where: Base-Base interactions energy: -78.571 where: short stacking energy: -49.436 Base-Backbone interact. energy: 0.684 local terms energy: -73.975055 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -2.786 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -114.463521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.463521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.463521 (E_RNA) where: Base-Base interactions energy: -47.548 where: short stacking energy: -24.101 Base-Backbone interact. energy: 0.479 local terms energy: -67.394505 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: 7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -369.910673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.910673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.910673 (E_RNA) where: Base-Base interactions energy: -256.162 where: short stacking energy: -100.544 Base-Backbone interact. energy: -0.341 local terms energy: -113.407301 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -358.245041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.245041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.245041 (E_RNA) where: Base-Base interactions energy: -255.878 where: short stacking energy: -102.826 Base-Backbone interact. energy: 0.813 local terms energy: -103.179577 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -340.486494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.486494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.486494 (E_RNA) where: Base-Base interactions energy: -224.746 where: short stacking energy: -105.797 Base-Backbone interact. energy: 1.737 local terms energy: -117.993227 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -257.418584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.418584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.418584 (E_RNA) where: Base-Base interactions energy: -160.718 where: short stacking energy: -69.371 Base-Backbone interact. energy: -0.553 local terms energy: -96.147855 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -16.035 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: 5 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -209.102945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.102945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.102945 (E_RNA) where: Base-Base interactions energy: -117.618 where: short stacking energy: -61.868 Base-Backbone interact. energy: 1.748 local terms energy: -93.233397 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -16.518 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: 8 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -165.703362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.703362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.703362 (E_RNA) where: Base-Base interactions energy: -85.603 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.468 local terms energy: -79.632152 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -113.748083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.748083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.748083 (E_RNA) where: Base-Base interactions energy: -41.740 where: short stacking energy: -23.777 Base-Backbone interact. energy: 0.397 local terms energy: -72.405377 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -18.615 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -162.933070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.933070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.933070 (E_RNA) where: Base-Base interactions energy: -85.769 where: short stacking energy: -50.483 Base-Backbone interact. energy: 0.044 local terms energy: -77.208468 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -376.083813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.083813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.083813 (E_RNA) where: Base-Base interactions energy: -260.408 where: short stacking energy: -107.051 Base-Backbone interact. energy: -1.098 local terms energy: -114.577135 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -372.538066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.538066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.538066 (E_RNA) where: Base-Base interactions energy: -262.641 where: short stacking energy: -97.986 Base-Backbone interact. energy: -0.276 local terms energy: -111.111090 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -330.296934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.296934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.296934 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -105.618 Base-Backbone interact. energy: -0.033 local terms energy: -106.980153 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -249.872960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.872960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.872960 (E_RNA) where: Base-Base interactions energy: -166.548 where: short stacking energy: -84.904 Base-Backbone interact. energy: 0.597 local terms energy: -83.922221 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -188.239189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.239189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.239189 (E_RNA) where: Base-Base interactions energy: -103.465 where: short stacking energy: -47.310 Base-Backbone interact. energy: -0.565 local terms energy: -84.209899 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -159.257639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.257639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.257639 (E_RNA) where: Base-Base interactions energy: -76.916 where: short stacking energy: -37.367 Base-Backbone interact. energy: -0.775 local terms energy: -81.566664 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -132.600235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.600235 (E_RNA) where: Base-Base interactions energy: -68.496 where: short stacking energy: -41.681 Base-Backbone interact. energy: -1.204 local terms energy: -62.899834 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -10.144 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -143.071151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.071151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.071151 (E_RNA) where: Base-Base interactions energy: -83.727 where: short stacking energy: -42.977 Base-Backbone interact. energy: -0.335 local terms energy: -59.009950 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: 6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -374.268570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.268570 (E_RNA) where: Base-Base interactions energy: -269.466 where: short stacking energy: -92.724 Base-Backbone interact. energy: -0.396 local terms energy: -106.477024 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -372.018486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.018486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.018486 (E_RNA) where: Base-Base interactions energy: -258.619 where: short stacking energy: -98.326 Base-Backbone interact. energy: -0.519 local terms energy: -112.880232 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -331.948386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.948386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948386 (E_RNA) where: Base-Base interactions energy: -217.195 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.076 local terms energy: -115.020618 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -254.017317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.017317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.017317 (E_RNA) where: Base-Base interactions energy: -162.438 where: short stacking energy: -77.367 Base-Backbone interact. energy: -0.690 local terms energy: -90.889609 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -191.787966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.787966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.787966 (E_RNA) where: Base-Base interactions energy: -101.621 where: short stacking energy: -44.264 Base-Backbone interact. energy: -0.393 local terms energy: -90.074423 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -15.223 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: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -144.503854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.503854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.503854 (E_RNA) where: Base-Base interactions energy: -70.383 where: short stacking energy: -25.044 Base-Backbone interact. energy: -0.357 local terms energy: -73.763969 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: 5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -150.827565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.827565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.827565 (E_RNA) where: Base-Base interactions energy: -70.246 where: short stacking energy: -31.795 Base-Backbone interact. energy: 0.344 local terms energy: -80.926316 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -14.171 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -99.355185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.355185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.355185 (E_RNA) where: Base-Base interactions energy: -32.806 where: short stacking energy: -25.627 Base-Backbone interact. energy: -0.178 local terms energy: -66.412614 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -10.336 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: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -377.827224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.827224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.827224 (E_RNA) where: Base-Base interactions energy: -267.846 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.272 local terms energy: -110.561517 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -366.664990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.664990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.664990 (E_RNA) where: Base-Base interactions energy: -250.128 where: short stacking energy: -99.351 Base-Backbone interact. energy: -0.351 local terms energy: -116.186459 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -328.093536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.093536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.093536 (E_RNA) where: Base-Base interactions energy: -223.407 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.045 local terms energy: -104.641772 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -254.004414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.004414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.004414 (E_RNA) where: Base-Base interactions energy: -163.009 where: short stacking energy: -76.528 Base-Backbone interact. energy: -1.046 local terms energy: -89.949201 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -190.988399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.988399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.988399 (E_RNA) where: Base-Base interactions energy: -101.213 where: short stacking energy: -49.749 Base-Backbone interact. energy: 0.298 local terms energy: -90.073689 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -136.786310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.786310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.786310 (E_RNA) where: Base-Base interactions energy: -59.020 where: short stacking energy: -30.881 Base-Backbone interact. energy: 0.216 local terms energy: -80.756124 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -17.612 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: 2.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -154.749809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.749809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.749809 (E_RNA) where: Base-Base interactions energy: -88.850 where: short stacking energy: -38.919 Base-Backbone interact. energy: -0.481 local terms energy: -65.418736 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -101.103291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.103291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.103291 (E_RNA) where: Base-Base interactions energy: -34.516 where: short stacking energy: -13.302 Base-Backbone interact. energy: -0.725 local terms energy: -65.862247 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: 7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -395.493267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.493267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.493267 (E_RNA) where: Base-Base interactions energy: -279.811 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.132 local terms energy: -115.986899 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -364.939542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.939542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.939542 (E_RNA) where: Base-Base interactions energy: -249.811 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.365 local terms energy: -114.764080 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -28.069 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: 6 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -315.891052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.891052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.891052 (E_RNA) where: Base-Base interactions energy: -206.593 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.196 local terms energy: -109.102080 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -246.996466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.996466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.996466 (E_RNA) where: Base-Base interactions energy: -151.167 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.430 local terms energy: -95.399117 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -207.727329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.727329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.727329 (E_RNA) where: Base-Base interactions energy: -112.330 where: short stacking energy: -57.408 Base-Backbone interact. energy: -0.421 local terms energy: -95.921132 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -126.518829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.518829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.518829 (E_RNA) where: Base-Base interactions energy: -64.466 where: short stacking energy: -39.616 Base-Backbone interact. energy: 0.784 local terms energy: -62.836548 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: 6.437 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: 3 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -97.314805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.314805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.314805 (E_RNA) where: Base-Base interactions energy: -36.218 where: short stacking energy: -26.129 Base-Backbone interact. energy: -0.605 local terms energy: -60.491888 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -13.933 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -156.049213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.049213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.049213 (E_RNA) where: Base-Base interactions energy: -88.219 where: short stacking energy: -44.935 Base-Backbone interact. energy: -0.274 local terms energy: -67.556865 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -2.322 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -401.501701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.501701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.501701 (E_RNA) where: Base-Base interactions energy: -278.862 where: short stacking energy: -100.928 Base-Backbone interact. energy: -0.844 local terms energy: -122.883325 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -325.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.963071 (E_RNA) where: Base-Base interactions energy: -213.224 where: short stacking energy: -93.620 Base-Backbone interact. energy: 0.974 local terms energy: -113.713671 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -22.030 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: 1 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -372.130914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.130914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.130914 (E_RNA) where: Base-Base interactions energy: -254.625 where: short stacking energy: -103.516 Base-Backbone interact. energy: -1.132 local terms energy: -116.373914 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -235.574682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.574682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.574682 (E_RNA) where: Base-Base interactions energy: -140.849 where: short stacking energy: -66.465 Base-Backbone interact. energy: -1.055 local terms energy: -93.670822 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -10.869 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: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -209.128948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.128948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.128948 (E_RNA) where: Base-Base interactions energy: -119.735 where: short stacking energy: -54.684 Base-Backbone interact. energy: -0.013 local terms energy: -89.381028 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -6.900 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -138.518602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.518602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.518602 (E_RNA) where: Base-Base interactions energy: -60.604 where: short stacking energy: -28.973 Base-Backbone interact. energy: -1.892 local terms energy: -76.021982 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -7.047 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -102.072686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.072686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.072686 (E_RNA) where: Base-Base interactions energy: -42.265 where: short stacking energy: -20.240 Base-Backbone interact. energy: -0.599 local terms energy: -60.331234 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: 5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -174.289876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.289876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.289876 (E_RNA) where: Base-Base interactions energy: -95.519 where: short stacking energy: -45.069 Base-Backbone interact. energy: -0.392 local terms energy: -78.708482 where: bonds (distance) C4'-P energy: -9.145 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -407.256353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.256353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.256353 (E_RNA) where: Base-Base interactions energy: -287.259 where: short stacking energy: -105.901 Base-Backbone interact. energy: -0.176 local terms energy: -120.403694 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -353.807590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.807590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.807590 (E_RNA) where: Base-Base interactions energy: -222.300 where: short stacking energy: -101.609 Base-Backbone interact. energy: 2.083 local terms energy: -133.590119 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -29.796 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: 1 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -350.571455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.571455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.571455 (E_RNA) where: Base-Base interactions energy: -246.640 where: short stacking energy: -94.151 Base-Backbone interact. energy: -0.658 local terms energy: -103.273524 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -245.800628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.800628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.800628 (E_RNA) where: Base-Base interactions energy: -146.786 where: short stacking energy: -60.744 Base-Backbone interact. energy: -1.134 local terms energy: -97.880553 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -201.614038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.614038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.614038 (E_RNA) where: Base-Base interactions energy: -116.071 where: short stacking energy: -50.818 Base-Backbone interact. energy: -0.412 local terms energy: -85.130920 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -147.511822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.511822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.511822 (E_RNA) where: Base-Base interactions energy: -66.200 where: short stacking energy: -30.943 Base-Backbone interact. energy: -0.793 local terms energy: -80.518848 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.059 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -166.403592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.403592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.403592 (E_RNA) where: Base-Base interactions energy: -105.992 where: short stacking energy: -53.945 Base-Backbone interact. energy: -0.515 local terms energy: -61.465516 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -107.350692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.350692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.350692 (E_RNA) where: Base-Base interactions energy: -36.610 where: short stacking energy: -27.370 Base-Backbone interact. energy: -1.307 local terms energy: -70.936079 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: 3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -409.931124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.931124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.931124 (E_RNA) where: Base-Base interactions energy: -299.110 where: short stacking energy: -106.522 Base-Backbone interact. energy: -0.186 local terms energy: -111.284565 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -324.469406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.469406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.469406 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -95.682 Base-Backbone interact. energy: -0.242 local terms energy: -100.179941 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -344.813749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.813749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.813749 (E_RNA) where: Base-Base interactions energy: -228.277 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.588 local terms energy: -115.948351 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -248.504364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.504364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.504364 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -69.428 Base-Backbone interact. energy: -0.642 local terms energy: -99.582121 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -20.393 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: 5 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -205.433455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.433455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.433455 (E_RNA) where: Base-Base interactions energy: -126.692 where: short stacking energy: -55.513 Base-Backbone interact. energy: -0.342 local terms energy: -78.854272 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -185.976602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.976602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.976602 (E_RNA) where: Base-Base interactions energy: -114.628 where: short stacking energy: -55.688 Base-Backbone interact. energy: -0.473 local terms energy: -70.875242 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -0.438 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -140.097707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.097707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.097707 (E_RNA) where: Base-Base interactions energy: -70.574 where: short stacking energy: -41.164 Base-Backbone interact. energy: 0.634 local terms energy: -70.157964 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -96.650439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.650439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.650439 (E_RNA) where: Base-Base interactions energy: -20.344 where: short stacking energy: -19.981 Base-Backbone interact. energy: -0.268 local terms energy: -76.037908 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -418.086861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.086861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.086861 (E_RNA) where: Base-Base interactions energy: -297.056 where: short stacking energy: -110.841 Base-Backbone interact. energy: -0.152 local terms energy: -121.079010 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -333.860543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.860543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.860543 (E_RNA) where: Base-Base interactions energy: -219.198 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.497 local terms energy: -114.165858 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -330.842810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.842810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.842810 (E_RNA) where: Base-Base interactions energy: -222.980 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.559 local terms energy: -107.304100 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -266.459698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.459698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.459698 (E_RNA) where: Base-Base interactions energy: -158.915 where: short stacking energy: -77.085 Base-Backbone interact. energy: -0.399 local terms energy: -107.145599 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -223.113031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.113031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.113031 (E_RNA) where: Base-Base interactions energy: -132.043 where: short stacking energy: -53.656 Base-Backbone interact. energy: -0.216 local terms energy: -91.442773 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -234.973367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.973367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.973367 (E_RNA) where: Base-Base interactions energy: -129.433 where: short stacking energy: -57.541 Base-Backbone interact. energy: -1.218 local terms energy: -104.321878 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -11.180 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: 2 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -126.345374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.345374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.345374 (E_RNA) where: Base-Base interactions energy: -62.423 where: short stacking energy: -38.342 Base-Backbone interact. energy: -0.280 local terms energy: -63.642277 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: 0.737 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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -101.010404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.010404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.010404 (E_RNA) where: Base-Base interactions energy: -31.009 where: short stacking energy: -28.425 Base-Backbone interact. energy: 4.614 local terms energy: -74.822379 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -424.121893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.121893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.121893 (E_RNA) where: Base-Base interactions energy: -305.146 where: short stacking energy: -110.410 Base-Backbone interact. energy: -0.346 local terms energy: -119.481273 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -342.438515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.438515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.438515 (E_RNA) where: Base-Base interactions energy: -226.072 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.229 local terms energy: -116.137637 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -334.067988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.067988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.067988 (E_RNA) where: Base-Base interactions energy: -220.968 where: short stacking energy: -84.409 Base-Backbone interact. energy: -0.488 local terms energy: -112.611527 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -24.087 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: 5 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -233.447289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.447289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.447289 (E_RNA) where: Base-Base interactions energy: -133.305 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.068 local terms energy: -100.264661 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -259.693977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.693977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.693977 (E_RNA) where: Base-Base interactions energy: -162.078 where: short stacking energy: -76.153 Base-Backbone interact. energy: -0.250 local terms energy: -97.365832 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -21.503 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: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -236.462155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.462155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.462155 (E_RNA) where: Base-Base interactions energy: -138.185 where: short stacking energy: -63.710 Base-Backbone interact. energy: -0.122 local terms energy: -98.155157 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -19.583 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: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -114.844662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.844662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.844662 (E_RNA) where: Base-Base interactions energy: -35.167 where: short stacking energy: -35.167 Base-Backbone interact. energy: 0.012 local terms energy: -79.689673 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: 0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -102.880682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.880682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.880682 (E_RNA) where: Base-Base interactions energy: -39.080 where: short stacking energy: -31.841 Base-Backbone interact. energy: -0.085 local terms energy: -63.715798 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -2.615 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -421.388024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.388024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.388024 (E_RNA) where: Base-Base interactions energy: -310.657 where: short stacking energy: -113.422 Base-Backbone interact. energy: -0.704 local terms energy: -110.026499 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -350.366729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.366729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.366729 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.425 local terms energy: -105.689573 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -25.206 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: 170 Temperature: 1.028571 Total energy: -328.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.689233 (E_RNA) where: Base-Base interactions energy: -214.592 where: short stacking energy: -77.811 Base-Backbone interact. energy: -0.542 local terms energy: -113.556118 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -240.527361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.527361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.527361 (E_RNA) where: Base-Base interactions energy: -140.922 where: short stacking energy: -76.870 Base-Backbone interact. energy: 0.487 local terms energy: -101.986913 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -228.351411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.351411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.351411 (E_RNA) where: Base-Base interactions energy: -136.684 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.244 local terms energy: -91.423337 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -230.356439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.356439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.356439 (E_RNA) where: Base-Base interactions energy: -145.089 where: short stacking energy: -61.289 Base-Backbone interact. energy: -1.089 local terms energy: -84.178754 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -99.879345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.879345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.879345 (E_RNA) where: Base-Base interactions energy: -34.456 where: short stacking energy: -34.246 Base-Backbone interact. energy: -0.846 local terms energy: -65.076281 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -81.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.607749 (E_RNA) where: Base-Base interactions energy: -13.686 where: short stacking energy: -8.036 Base-Backbone interact. energy: 1.076 local terms energy: -69.219343 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: 11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -405.422561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.422561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.422561 (E_RNA) where: Base-Base interactions energy: -285.667 where: short stacking energy: -105.556 Base-Backbone interact. energy: -0.833 local terms energy: -118.922401 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -335.002071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.002071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.002071 (E_RNA) where: Base-Base interactions energy: -218.779 where: short stacking energy: -80.955 Base-Backbone interact. energy: -1.695 local terms energy: -114.527205 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -343.371226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.371226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.371226 (E_RNA) where: Base-Base interactions energy: -227.425 where: short stacking energy: -98.257 Base-Backbone interact. energy: -1.381 local terms energy: -114.565449 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -240.006963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.006963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.006963 (E_RNA) where: Base-Base interactions energy: -146.590 where: short stacking energy: -69.867 Base-Backbone interact. energy: -0.148 local terms energy: -93.269581 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -222.961320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.961320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.961320 (E_RNA) where: Base-Base interactions energy: -125.193 where: short stacking energy: -64.143 Base-Backbone interact. energy: -0.489 local terms energy: -97.311168 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -255.424371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.424371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.424371 (E_RNA) where: Base-Base interactions energy: -158.489 where: short stacking energy: -76.014 Base-Backbone interact. energy: -0.376 local terms energy: -96.559283 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -19.474 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: 171 Temperature: 1.285714 Total energy: -92.089593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.089593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.089593 (E_RNA) where: Base-Base interactions energy: -40.314 where: short stacking energy: -21.303 Base-Backbone interact. energy: -0.482 local terms energy: -52.436167 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: 5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -92.663748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.663748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.663748 (E_RNA) where: Base-Base interactions energy: -24.556 where: short stacking energy: -15.213 Base-Backbone interact. energy: -1.131 local terms energy: -66.976537 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -16.144 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -404.971930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.971930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.971930 (E_RNA) where: Base-Base interactions energy: -298.779 where: short stacking energy: -113.226 Base-Backbone interact. energy: -0.232 local terms energy: -105.961042 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -322.101139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.101139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.101139 (E_RNA) where: Base-Base interactions energy: -213.082 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.311 local terms energy: -108.708452 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -20.622 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: 6 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -347.685157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.685157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.685157 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -102.066 Base-Backbone interact. energy: -0.675 local terms energy: -111.356301 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -28.912 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: 8 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -255.949172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.949172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.949172 (E_RNA) where: Base-Base interactions energy: -147.319 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.180 local terms energy: -108.450197 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -20.449 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: 7 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -260.116920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.116920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.116920 (E_RNA) where: Base-Base interactions energy: -163.417 where: short stacking energy: -81.107 Base-Backbone interact. energy: -0.924 local terms energy: -95.775629 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -22.261 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: 5 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -198.341055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.341055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.341055 (E_RNA) where: Base-Base interactions energy: -117.177 where: short stacking energy: -50.288 Base-Backbone interact. energy: -0.206 local terms energy: -80.957657 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -8.134 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -81.946100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.946100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.946100 (E_RNA) where: Base-Base interactions energy: -29.228 where: short stacking energy: -19.571 Base-Backbone interact. energy: 1.331 local terms energy: -54.048452 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: 9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -95.175023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.175023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.175023 (E_RNA) where: Base-Base interactions energy: -28.201 where: short stacking energy: -27.321 Base-Backbone interact. energy: 0.132 local terms energy: -67.389756 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: 3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -415.287693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.287693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.287693 (E_RNA) where: Base-Base interactions energy: -298.656 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.172 local terms energy: -116.459746 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -25.881 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: 6 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -346.075620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.075620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.075620 (E_RNA) where: Base-Base interactions energy: -227.574 where: short stacking energy: -97.219 Base-Backbone interact. energy: 0.337 local terms energy: -118.992405 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -318.320877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.320877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.320877 (E_RNA) where: Base-Base interactions energy: -211.503 where: short stacking energy: -78.115 Base-Backbone interact. energy: -1.049 local terms energy: -105.769129 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -242.595105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.595105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.595105 (E_RNA) where: Base-Base interactions energy: -155.214 where: short stacking energy: -69.782 Base-Backbone interact. energy: -0.827 local terms energy: -86.553898 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -225.223566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.223566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.223566 (E_RNA) where: Base-Base interactions energy: -135.096 where: short stacking energy: -67.960 Base-Backbone interact. energy: 0.243 local terms energy: -90.370883 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -212.681611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.681611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.681611 (E_RNA) where: Base-Base interactions energy: -121.613 where: short stacking energy: -56.053 Base-Backbone interact. energy: -0.494 local terms energy: -90.574507 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -96.285817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.285817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.285817 (E_RNA) where: Base-Base interactions energy: -29.440 where: short stacking energy: -21.354 Base-Backbone interact. energy: -1.382 local terms energy: -67.504768 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -108.354598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.354598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.354598 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -15.469 Base-Backbone interact. energy: -0.690 local terms energy: -72.289454 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: 3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -409.733275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.733275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.733275 (E_RNA) where: Base-Base interactions energy: -293.517 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.170 local terms energy: -116.046623 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -341.046544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.046544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.046544 (E_RNA) where: Base-Base interactions energy: -232.312 where: short stacking energy: -108.247 Base-Backbone interact. energy: -0.510 local terms energy: -110.678335 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -328.912035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.912035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.912035 (E_RNA) where: Base-Base interactions energy: -211.922 where: short stacking energy: -88.766 Base-Backbone interact. energy: -0.263 local terms energy: -116.726848 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -20.392 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: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -250.228006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.228006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.228006 (E_RNA) where: Base-Base interactions energy: -155.565 where: short stacking energy: -84.934 Base-Backbone interact. energy: -1.398 local terms energy: -93.265203 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -215.186530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.186530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.186530 (E_RNA) where: Base-Base interactions energy: -120.378 where: short stacking energy: -59.796 Base-Backbone interact. energy: -0.640 local terms energy: -95.173749 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -228.376603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.376603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.376603 (E_RNA) where: Base-Base interactions energy: -140.370 where: short stacking energy: -67.817 Base-Backbone interact. energy: -0.633 local terms energy: -87.373543 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -15.201 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: 3 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -102.487807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.487807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.487807 (E_RNA) where: Base-Base interactions energy: -39.602 where: short stacking energy: -20.218 Base-Backbone interact. energy: 0.836 local terms energy: -68.179334 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: 12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -90.623392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.623392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.623392 (E_RNA) where: Base-Base interactions energy: -23.366 where: short stacking energy: -17.008 Base-Backbone interact. energy: -1.033 local terms energy: -68.376560 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -15.013 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: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -429.659320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.659320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.659320 (E_RNA) where: Base-Base interactions energy: -318.510 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.787 local terms energy: -110.363171 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -328.817294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.817294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.817294 (E_RNA) where: Base-Base interactions energy: -227.355 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.043 local terms energy: -101.418515 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -21.725 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: 6 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -342.999498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.999498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.999498 (E_RNA) where: Base-Base interactions energy: -233.910 where: short stacking energy: -107.510 Base-Backbone interact. energy: -0.597 local terms energy: -110.335593 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -222.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.765568 (E_RNA) where: Base-Base interactions energy: -136.269 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.683 local terms energy: -85.813752 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -240.600691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.600691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.600691 (E_RNA) where: Base-Base interactions energy: -150.533 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.314 local terms energy: -89.753460 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -229.380631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.380631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.380631 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -55.907 Base-Backbone interact. energy: -1.150 local terms energy: -86.571463 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -102.155242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.155242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.155242 (E_RNA) where: Base-Base interactions energy: -35.007 where: short stacking energy: -20.143 Base-Backbone interact. energy: -0.369 local terms energy: -66.779072 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -80.545213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.545213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.545213 (E_RNA) where: Base-Base interactions energy: -17.404 where: short stacking energy: -14.027 Base-Backbone interact. energy: -1.298 local terms energy: -62.235882 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: 13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -428.693138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.693138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.693138 (E_RNA) where: Base-Base interactions energy: -311.271 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.118 local terms energy: -117.303957 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -332.477223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.477223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477223 (E_RNA) where: Base-Base interactions energy: -219.865 where: short stacking energy: -90.646 Base-Backbone interact. energy: -1.436 local terms energy: -111.176244 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -348.986011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.986011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.986011 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -104.563 Base-Backbone interact. energy: -0.741 local terms energy: -115.595020 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -255.793880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.793880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.793880 (E_RNA) where: Base-Base interactions energy: -147.560 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.093 local terms energy: -108.140806 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -249.930786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.930786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.930786 (E_RNA) where: Base-Base interactions energy: -159.253 where: short stacking energy: -69.684 Base-Backbone interact. energy: 0.015 local terms energy: -90.692214 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -198.969977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.969977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.969977 (E_RNA) where: Base-Base interactions energy: -116.057 where: short stacking energy: -47.036 Base-Backbone interact. energy: -0.661 local terms energy: -82.252215 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -99.164105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.164105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.164105 (E_RNA) where: Base-Base interactions energy: -26.397 where: short stacking energy: -20.067 Base-Backbone interact. energy: -0.583 local terms energy: -72.183838 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: 3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -110.086695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.086695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.086695 (E_RNA) where: Base-Base interactions energy: -40.668 where: short stacking energy: -34.144 Base-Backbone interact. energy: -1.495 local terms energy: -67.970611 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -423.762783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.762783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.762783 (E_RNA) where: Base-Base interactions energy: -310.068 where: short stacking energy: -109.458 Base-Backbone interact. energy: -0.109 local terms energy: -113.585682 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -330.064831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.064831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.064831 (E_RNA) where: Base-Base interactions energy: -221.481 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.173 local terms energy: -108.939036 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -335.307270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.307270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.307270 (E_RNA) where: Base-Base interactions energy: -231.481 where: short stacking energy: -97.061 Base-Backbone interact. energy: 1.192 local terms energy: -107.846040 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -244.056951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.056951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.056951 (E_RNA) where: Base-Base interactions energy: -154.640 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.424 local terms energy: -88.992624 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -252.935987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.935987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.935987 (E_RNA) where: Base-Base interactions energy: -152.655 where: short stacking energy: -60.279 Base-Backbone interact. energy: -0.445 local terms energy: -99.894198 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -173.406285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.406285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.406285 (E_RNA) where: Base-Base interactions energy: -98.126 where: short stacking energy: -43.564 Base-Backbone interact. energy: 3.131 local terms energy: -78.411427 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -7.156 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: 3 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -102.456056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.456056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.456056 (E_RNA) where: Base-Base interactions energy: -28.888 where: short stacking energy: -26.789 Base-Backbone interact. energy: -1.193 local terms energy: -72.375481 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -4.429 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -98.740611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.740611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.740611 (E_RNA) where: Base-Base interactions energy: -35.011 where: short stacking energy: -28.240 Base-Backbone interact. energy: 1.348 local terms energy: -65.077709 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: 5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -423.874255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.874255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.874255 (E_RNA) where: Base-Base interactions energy: -295.744 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.269 local terms energy: -127.861729 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -329.769370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.769370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.769370 (E_RNA) where: Base-Base interactions energy: -225.870 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.641 local terms energy: -103.258118 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -20.726 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: 178 Temperature: 1.028571 Total energy: -344.107476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.107476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.107476 (E_RNA) where: Base-Base interactions energy: -227.745 where: short stacking energy: -96.626 Base-Backbone interact. energy: -1.011 local terms energy: -115.578885 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -275.074887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.074887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.074887 (E_RNA) where: Base-Base interactions energy: -175.252 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.298 local terms energy: -99.524204 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -257.576426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.576426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.576426 (E_RNA) where: Base-Base interactions energy: -155.437 where: short stacking energy: -68.241 Base-Backbone interact. energy: -0.945 local terms energy: -101.241587 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -205.030815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.030815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.030815 (E_RNA) where: Base-Base interactions energy: -117.939 where: short stacking energy: -56.255 Base-Backbone interact. energy: -0.695 local terms energy: -86.624367 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -13.446 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: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -114.333844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.333844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.333844 (E_RNA) where: Base-Base interactions energy: -43.524 where: short stacking energy: -41.689 Base-Backbone interact. energy: -0.816 local terms energy: -69.994448 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: 3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -114.468904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.468904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.468904 (E_RNA) where: Base-Base interactions energy: -47.495 where: short stacking energy: -42.043 Base-Backbone interact. energy: -0.208 local terms energy: -66.766766 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -428.162081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.162081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.162081 (E_RNA) where: Base-Base interactions energy: -330.621 where: short stacking energy: -128.842 Base-Backbone interact. energy: -0.063 local terms energy: -97.478511 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -360.276620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.276620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.276620 (E_RNA) where: Base-Base interactions energy: -240.156 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.586 local terms energy: -120.343673 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -19.946 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: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -327.565035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.565035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.565035 (E_RNA) where: Base-Base interactions energy: -223.703 where: short stacking energy: -88.084 Base-Backbone interact. energy: -0.247 local terms energy: -105.472349 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -272.754952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.754952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.754952 (E_RNA) where: Base-Base interactions energy: -167.111 where: short stacking energy: -75.017 Base-Backbone interact. energy: 0.671 local terms energy: -106.314637 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -19.869 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -232.565986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.565986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.565986 (E_RNA) where: Base-Base interactions energy: -128.795 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.808 local terms energy: -102.963808 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -202.374586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.374586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.374586 (E_RNA) where: Base-Base interactions energy: -109.648 where: short stacking energy: -51.109 Base-Backbone interact. energy: -0.097 local terms energy: -92.628807 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -122.719967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.719967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.719967 (E_RNA) where: Base-Base interactions energy: -47.871 where: short stacking energy: -38.423 Base-Backbone interact. energy: -1.800 local terms energy: -73.049107 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -112.206665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.206665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.206665 (E_RNA) where: Base-Base interactions energy: -44.524 where: short stacking energy: -41.152 Base-Backbone interact. energy: -0.420 local terms energy: -69.724818 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -427.209996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.209996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.209996 (E_RNA) where: Base-Base interactions energy: -319.668 where: short stacking energy: -121.360 Base-Backbone interact. energy: -0.133 local terms energy: -107.408448 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -343.059873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.059873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.059873 (E_RNA) where: Base-Base interactions energy: -236.890 where: short stacking energy: -94.623 Base-Backbone interact. energy: 0.427 local terms energy: -106.596841 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -333.281550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.281550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.281550 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -85.204 Base-Backbone interact. energy: -0.665 local terms energy: -114.309749 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -269.704165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.704165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.704165 (E_RNA) where: Base-Base interactions energy: -171.639 where: short stacking energy: -76.836 Base-Backbone interact. energy: -0.067 local terms energy: -97.998592 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -225.067319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.067319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.067319 (E_RNA) where: Base-Base interactions energy: -142.578 where: short stacking energy: -78.056 Base-Backbone interact. energy: -0.304 local terms energy: -82.207370 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -185.557790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.557790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.557790 (E_RNA) where: Base-Base interactions energy: -99.006 where: short stacking energy: -51.274 Base-Backbone interact. energy: -0.379 local terms energy: -86.173190 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -1.197 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: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -105.208204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.208204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.208204 (E_RNA) where: Base-Base interactions energy: -32.199 where: short stacking energy: -23.884 Base-Backbone interact. energy: -1.408 local terms energy: -71.601090 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: 5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -101.968199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.968199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.968199 (E_RNA) where: Base-Base interactions energy: -37.770 where: short stacking energy: -25.686 Base-Backbone interact. energy: 1.677 local terms energy: -65.875994 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: 3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -424.030988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.030988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.030988 (E_RNA) where: Base-Base interactions energy: -309.175 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.103 local terms energy: -114.752795 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -350.429798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.429798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.429798 (E_RNA) where: Base-Base interactions energy: -247.942 where: short stacking energy: -101.911 Base-Backbone interact. energy: -1.733 local terms energy: -101.542428 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -318.487643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.487643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.487643 (E_RNA) where: Base-Base interactions energy: -217.884 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.212 local terms energy: -100.391765 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -21.628 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: 8 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -252.713572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.713572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.713572 (E_RNA) where: Base-Base interactions energy: -151.272 where: short stacking energy: -70.199 Base-Backbone interact. energy: -0.039 local terms energy: -102.142608 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -207.631127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.631127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.631127 (E_RNA) where: Base-Base interactions energy: -113.137 where: short stacking energy: -52.669 Base-Backbone interact. energy: -0.614 local terms energy: -94.774596 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -191.714400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.714400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.714400 (E_RNA) where: Base-Base interactions energy: -104.542 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.419 local terms energy: -86.753503 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -128.820962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.820962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.820962 (E_RNA) where: Base-Base interactions energy: -56.744 where: short stacking energy: -34.198 Base-Backbone interact. energy: -0.654 local terms energy: -71.423732 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: 3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -119.552296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.552296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.552296 (E_RNA) where: Base-Base interactions energy: -41.616 where: short stacking energy: -29.812 Base-Backbone interact. energy: 1.012 local terms energy: -78.948964 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -435.598642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.598642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.598642 (E_RNA) where: Base-Base interactions energy: -326.129 where: short stacking energy: -122.187 Base-Backbone interact. energy: -0.098 local terms energy: -109.371342 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -353.293441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.293441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.293441 (E_RNA) where: Base-Base interactions energy: -243.993 where: short stacking energy: -104.869 Base-Backbone interact. energy: -1.233 local terms energy: -108.930902 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -312.140208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.140208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.140208 (E_RNA) where: Base-Base interactions energy: -215.145 where: short stacking energy: -79.908 Base-Backbone interact. energy: -0.296 local terms energy: -96.699204 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -249.686962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.686962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.686962 (E_RNA) where: Base-Base interactions energy: -152.707 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.227 local terms energy: -96.753205 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -190.562924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.562924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.562924 (E_RNA) where: Base-Base interactions energy: -111.092 where: short stacking energy: -42.923 Base-Backbone interact. energy: -1.164 local terms energy: -78.306470 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -2.326 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -203.853331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.853331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.853331 (E_RNA) where: Base-Base interactions energy: -113.688 where: short stacking energy: -54.147 Base-Backbone interact. energy: -0.300 local terms energy: -91.373002 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -122.180669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.180669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.180669 (E_RNA) where: Base-Base interactions energy: -41.925 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.050 local terms energy: -80.206462 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: 3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -83.179325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.179325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.179325 (E_RNA) where: Base-Base interactions energy: -32.436 where: short stacking energy: -9.261 Base-Backbone interact. energy: 1.144 local terms energy: -51.887896 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -10.306 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: 13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -430.004917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.004917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.004917 (E_RNA) where: Base-Base interactions energy: -315.527 where: short stacking energy: -115.713 Base-Backbone interact. energy: -0.069 local terms energy: -114.554399 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -366.478681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.478681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478681 (E_RNA) where: Base-Base interactions energy: -251.615 where: short stacking energy: -103.417 Base-Backbone interact. energy: -0.655 local terms energy: -114.427536 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -322.611829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.611829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.611829 (E_RNA) where: Base-Base interactions energy: -223.990 where: short stacking energy: -75.881 Base-Backbone interact. energy: 0.403 local terms energy: -99.024918 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -271.617231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.617231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.617231 (E_RNA) where: Base-Base interactions energy: -167.694 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.096 local terms energy: -103.826975 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -201.200207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.200207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.200207 (E_RNA) where: Base-Base interactions energy: -109.760 where: short stacking energy: -54.469 Base-Backbone interact. energy: -0.952 local terms energy: -90.488199 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -212.585052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.585052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.585052 (E_RNA) where: Base-Base interactions energy: -115.918 where: short stacking energy: -51.956 Base-Backbone interact. energy: -0.698 local terms energy: -95.968280 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -110.560166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.560166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.560166 (E_RNA) where: Base-Base interactions energy: -33.721 where: short stacking energy: -32.232 Base-Backbone interact. energy: -0.184 local terms energy: -76.654310 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -103.922803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.922803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.922803 (E_RNA) where: Base-Base interactions energy: -35.438 where: short stacking energy: -34.733 Base-Backbone interact. energy: -0.358 local terms energy: -68.126581 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: 1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -438.663023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.663023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.663023 (E_RNA) where: Base-Base interactions energy: -318.234 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.020 local terms energy: -120.653509 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -354.815926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.815926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.815926 (E_RNA) where: Base-Base interactions energy: -240.908 where: short stacking energy: -98.159 Base-Backbone interact. energy: -0.569 local terms energy: -115.158346 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -319.914952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.914952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.914952 (E_RNA) where: Base-Base interactions energy: -214.470 where: short stacking energy: -75.532 Base-Backbone interact. energy: -0.320 local terms energy: -105.124852 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -260.581256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.581256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.581256 (E_RNA) where: Base-Base interactions energy: -160.232 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.203 local terms energy: -100.145882 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -19.934 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: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -232.871837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.871837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.871837 (E_RNA) where: Base-Base interactions energy: -139.670 where: short stacking energy: -65.623 Base-Backbone interact. energy: -0.990 local terms energy: -92.212174 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -200.313494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.313494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.313494 (E_RNA) where: Base-Base interactions energy: -109.335 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.262 local terms energy: -90.717226 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -8.050 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: 3 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -106.848909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.848909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.848909 (E_RNA) where: Base-Base interactions energy: -48.153 where: short stacking energy: -49.053 Base-Backbone interact. energy: 2.095 local terms energy: -60.790149 where: bonds (distance) C4'-P energy: -5.795 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -96.004051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.004051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.004051 (E_RNA) where: Base-Base interactions energy: -23.687 where: short stacking energy: -19.832 Base-Backbone interact. energy: 0.605 local terms energy: -72.922264 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -13.427 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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -446.073982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.073982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.073982 (E_RNA) where: Base-Base interactions energy: -323.741 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.068 local terms energy: -122.265339 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -30.396 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: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -342.899327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.899327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.899327 (E_RNA) where: Base-Base interactions energy: -230.024 where: short stacking energy: -91.695 Base-Backbone interact. energy: -1.127 local terms energy: -111.748327 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -351.435375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.435375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.435375 (E_RNA) where: Base-Base interactions energy: -242.293 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.404 local terms energy: -111.457569 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -255.279305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.279305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.279305 (E_RNA) where: Base-Base interactions energy: -158.740 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.038 local terms energy: -96.500841 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -14.687 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -234.940958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.940958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.940958 (E_RNA) where: Base-Base interactions energy: -142.358 where: short stacking energy: -63.303 Base-Backbone interact. energy: -0.206 local terms energy: -92.376721 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -185.768883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.768883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.768883 (E_RNA) where: Base-Base interactions energy: -101.823 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.872 local terms energy: -83.074227 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -101.199534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.199534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.199534 (E_RNA) where: Base-Base interactions energy: -37.549 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.653 local terms energy: -62.996999 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: 1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -100.942212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.942212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.942212 (E_RNA) where: Base-Base interactions energy: -30.494 where: short stacking energy: -16.696 Base-Backbone interact. energy: -2.078 local terms energy: -68.370138 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: 6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -440.547170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.547170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.547170 (E_RNA) where: Base-Base interactions energy: -317.589 where: short stacking energy: -125.084 Base-Backbone interact. energy: -0.132 local terms energy: -122.826295 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -29.366 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: 186 Temperature: 0.964286 Total energy: -353.652103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.652103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.652103 (E_RNA) where: Base-Base interactions energy: -230.788 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.173 local terms energy: -122.691395 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -360.718338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.718338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.718338 (E_RNA) where: Base-Base interactions energy: -248.213 where: short stacking energy: -99.350 Base-Backbone interact. energy: -0.363 local terms energy: -112.630371 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -20.543 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: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -249.151560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.151560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.151560 (E_RNA) where: Base-Base interactions energy: -149.798 where: short stacking energy: -74.485 Base-Backbone interact. energy: -0.164 local terms energy: -99.188927 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -13.845 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -221.464684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.464684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.464684 (E_RNA) where: Base-Base interactions energy: -135.909 where: short stacking energy: -60.678 Base-Backbone interact. energy: 0.099 local terms energy: -86.526114 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -192.840391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.840391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.840391 (E_RNA) where: Base-Base interactions energy: -112.610 where: short stacking energy: -49.685 Base-Backbone interact. energy: -0.587 local terms energy: -80.167538 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -102.212507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.212507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.212507 (E_RNA) where: Base-Base interactions energy: -34.608 where: short stacking energy: -21.406 Base-Backbone interact. energy: -0.723 local terms energy: -66.880959 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: 6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -104.451541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.451541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.451541 (E_RNA) where: Base-Base interactions energy: -34.911 where: short stacking energy: -19.350 Base-Backbone interact. energy: -0.832 local terms energy: -68.708239 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: 6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -434.294172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.294172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.294172 (E_RNA) where: Base-Base interactions energy: -318.914 where: short stacking energy: -125.786 Base-Backbone interact. energy: -0.097 local terms energy: -115.283221 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -343.245540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.245540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.245540 (E_RNA) where: Base-Base interactions energy: -236.790 where: short stacking energy: -101.823 Base-Backbone interact. energy: 0.465 local terms energy: -108.441553 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -367.113800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.113800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.113800 (E_RNA) where: Base-Base interactions energy: -250.455 where: short stacking energy: -102.786 Base-Backbone interact. energy: -0.185 local terms energy: -116.473777 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -254.899672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.899672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.899672 (E_RNA) where: Base-Base interactions energy: -155.156 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.247 local terms energy: -99.496903 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -201.795717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.795717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.795717 (E_RNA) where: Base-Base interactions energy: -122.375 where: short stacking energy: -49.520 Base-Backbone interact. energy: 1.306 local terms energy: -80.982188 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -10.543 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: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -194.491544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.491544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.491544 (E_RNA) where: Base-Base interactions energy: -112.331 where: short stacking energy: -51.383 Base-Backbone interact. energy: -0.612 local terms energy: -81.548122 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -9.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -92.506281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.506281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.506281 (E_RNA) where: Base-Base interactions energy: -23.603 where: short stacking energy: -18.290 Base-Backbone interact. energy: -0.404 local terms energy: -68.499286 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: 14.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -88.377410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.377410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.377410 (E_RNA) where: Base-Base interactions energy: -26.583 where: short stacking energy: -25.553 Base-Backbone interact. energy: -0.257 local terms energy: -61.537596 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: 8.334 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: -426.951904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.951904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.951904 (E_RNA) where: Base-Base interactions energy: -310.185 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.453 local terms energy: -116.314226 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -27.170 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: 6 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -336.240840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.240840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.240840 (E_RNA) where: Base-Base interactions energy: -233.699 where: short stacking energy: -92.977 Base-Backbone interact. energy: -0.618 local terms energy: -104.286465 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -349.999884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.999884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.999884 (E_RNA) where: Base-Base interactions energy: -238.201 where: short stacking energy: -95.906 Base-Backbone interact. energy: -0.298 local terms energy: -111.500320 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -269.399075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.399075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.399075 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.230 local terms energy: -99.421451 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -16.870 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: 7 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -223.114000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.114000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.114000 (E_RNA) where: Base-Base interactions energy: -132.718 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.555 local terms energy: -89.840396 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -14.421 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -201.946648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.946648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.946648 (E_RNA) where: Base-Base interactions energy: -119.029 where: short stacking energy: -61.201 Base-Backbone interact. energy: 0.258 local terms energy: -83.456572 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -129.626958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.626958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.626958 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -30.555 Base-Backbone interact. energy: -1.604 local terms energy: -76.931428 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -87.956468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.956468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.956468 (E_RNA) where: Base-Base interactions energy: -22.890 where: short stacking energy: -21.253 Base-Backbone interact. energy: -0.384 local terms energy: -66.245788 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -7.741 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: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -427.326294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.326294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.326294 (E_RNA) where: Base-Base interactions energy: -309.206 where: short stacking energy: -119.989 Base-Backbone interact. energy: -0.102 local terms energy: -118.017500 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -367.761751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.761751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.761751 (E_RNA) where: Base-Base interactions energy: -264.065 where: short stacking energy: -109.720 Base-Backbone interact. energy: 0.969 local terms energy: -104.665154 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -26.449 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: 6 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -346.282348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.282348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.282348 (E_RNA) where: Base-Base interactions energy: -244.475 where: short stacking energy: -110.565 Base-Backbone interact. energy: -0.359 local terms energy: -101.862518 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -229.297868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.297868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.297868 (E_RNA) where: Base-Base interactions energy: -142.406 where: short stacking energy: -52.193 Base-Backbone interact. energy: -1.313 local terms energy: -85.578946 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -250.209381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.209381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.209381 (E_RNA) where: Base-Base interactions energy: -157.556 where: short stacking energy: -62.301 Base-Backbone interact. energy: -0.209 local terms energy: -92.444447 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -11.411 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: 5 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -203.165928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.165928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.165928 (E_RNA) where: Base-Base interactions energy: -121.880 where: short stacking energy: -51.282 Base-Backbone interact. energy: -1.419 local terms energy: -79.926701 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -117.850642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.850642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.850642 (E_RNA) where: Base-Base interactions energy: -47.321 where: short stacking energy: -33.279 Base-Backbone interact. energy: -1.317 local terms energy: -71.696743 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: 2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -102.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.923824 (E_RNA) where: Base-Base interactions energy: -41.134 where: short stacking energy: -28.681 Base-Backbone interact. energy: -0.815 local terms energy: -60.974333 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: 4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -441.495769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.495769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.495769 (E_RNA) where: Base-Base interactions energy: -318.889 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.013 local terms energy: -122.593958 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -385.017738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.017738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.017738 (E_RNA) where: Base-Base interactions energy: -262.768 where: short stacking energy: -102.420 Base-Backbone interact. energy: -1.084 local terms energy: -121.165546 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -331.742017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.742017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.742017 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.102 local terms energy: -100.487971 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -216.601000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.601000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.601000 (E_RNA) where: Base-Base interactions energy: -122.705 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.927 local terms energy: -92.968282 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -16.218 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -258.684100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.684100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.684100 (E_RNA) where: Base-Base interactions energy: -157.272 where: short stacking energy: -75.150 Base-Backbone interact. energy: -0.063 local terms energy: -101.348992 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -185.118812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.118812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.118812 (E_RNA) where: Base-Base interactions energy: -104.394 where: short stacking energy: -47.523 Base-Backbone interact. energy: 0.730 local terms energy: -81.454214 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -7.723 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: 2 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -106.844770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.844770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.844770 (E_RNA) where: Base-Base interactions energy: -47.306 where: short stacking energy: -25.426 Base-Backbone interact. energy: 0.707 local terms energy: -60.845559 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: 9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -125.511854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.511854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.511854 (E_RNA) where: Base-Base interactions energy: -66.125 where: short stacking energy: -36.332 Base-Backbone interact. energy: -1.010 local terms energy: -58.376750 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: 5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -432.243278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.243278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.243278 (E_RNA) where: Base-Base interactions energy: -312.522 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.488 local terms energy: -119.233281 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -368.491362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.491362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.491362 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.196 local terms energy: -114.385413 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -24.866 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -345.971647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.971647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.971647 (E_RNA) where: Base-Base interactions energy: -242.128 where: short stacking energy: -104.878 Base-Backbone interact. energy: -0.394 local terms energy: -105.170173 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -261.362208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.362208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.362208 (E_RNA) where: Base-Base interactions energy: -163.780 where: short stacking energy: -84.352 Base-Backbone interact. energy: 0.140 local terms energy: -97.722476 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -182.430777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.430777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.430777 (E_RNA) where: Base-Base interactions energy: -109.099 where: short stacking energy: -42.452 Base-Backbone interact. energy: -0.952 local terms energy: -72.379123 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -8.407 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -200.381322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.381322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.381322 (E_RNA) where: Base-Base interactions energy: -124.077 where: short stacking energy: -66.881 Base-Backbone interact. energy: 0.969 local terms energy: -77.273103 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -96.751475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.751475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.751475 (E_RNA) where: Base-Base interactions energy: -22.570 where: short stacking energy: -19.578 Base-Backbone interact. energy: -0.535 local terms energy: -73.646652 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: 6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -144.575817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.575817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.575817 (E_RNA) where: Base-Base interactions energy: -82.949 where: short stacking energy: -44.024 Base-Backbone interact. energy: 1.050 local terms energy: -62.681122 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: 5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -431.970950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.970950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.970950 (E_RNA) where: Base-Base interactions energy: -315.114 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.038 local terms energy: -116.819224 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -364.901047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.901047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.901047 (E_RNA) where: Base-Base interactions energy: -251.733 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.743 local terms energy: -112.425007 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -336.831021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.831021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.831021 (E_RNA) where: Base-Base interactions energy: -225.694 where: short stacking energy: -104.687 Base-Backbone interact. energy: -1.090 local terms energy: -110.644384 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -266.485212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.485212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.485212 (E_RNA) where: Base-Base interactions energy: -165.582 where: short stacking energy: -76.283 Base-Backbone interact. energy: -0.067 local terms energy: -100.835811 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -221.400196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.400196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.400196 (E_RNA) where: Base-Base interactions energy: -131.127 where: short stacking energy: -67.796 Base-Backbone interact. energy: -0.235 local terms energy: -90.038273 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -164.250386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.250386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.250386 (E_RNA) where: Base-Base interactions energy: -93.951 where: short stacking energy: -34.551 Base-Backbone interact. energy: 1.634 local terms energy: -71.933709 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -154.876803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.876803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.876803 (E_RNA) where: Base-Base interactions energy: -75.899 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.313 local terms energy: -78.725778 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -114.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.179867 (E_RNA) where: Base-Base interactions energy: -48.220 where: short stacking energy: -25.036 Base-Backbone interact. energy: -0.698 local terms energy: -65.261182 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -11.851 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: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -439.846874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.846874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.846874 (E_RNA) where: Base-Base interactions energy: -320.635 where: short stacking energy: -121.276 Base-Backbone interact. energy: -0.298 local terms energy: -118.913812 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -365.699867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.699867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.699867 (E_RNA) where: Base-Base interactions energy: -245.447 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.035 local terms energy: -121.107557 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -341.033744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.033744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.033744 (E_RNA) where: Base-Base interactions energy: -228.713 where: short stacking energy: -102.611 Base-Backbone interact. energy: -0.093 local terms energy: -112.227425 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -226.382889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.382889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.382889 (E_RNA) where: Base-Base interactions energy: -134.946 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.235 local terms energy: -91.201059 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -249.407914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.407914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.407914 (E_RNA) where: Base-Base interactions energy: -154.928 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.334 local terms energy: -94.146033 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -179.775639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.775639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.775639 (E_RNA) where: Base-Base interactions energy: -116.663 where: short stacking energy: -44.642 Base-Backbone interact. energy: -0.878 local terms energy: -62.234724 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: 4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -149.406730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.406730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.406730 (E_RNA) where: Base-Base interactions energy: -78.028 where: short stacking energy: -36.220 Base-Backbone interact. energy: -1.035 local terms energy: -70.343831 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -109.809493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.809493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.809493 (E_RNA) where: Base-Base interactions energy: -32.230 where: short stacking energy: -30.334 Base-Backbone interact. energy: -0.968 local terms energy: -76.612343 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: 3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -425.105076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.105076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.105076 (E_RNA) where: Base-Base interactions energy: -313.362 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.006 local terms energy: -111.737072 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -369.123942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.123942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.123942 (E_RNA) where: Base-Base interactions energy: -251.213 where: short stacking energy: -102.979 Base-Backbone interact. energy: 0.061 local terms energy: -118.134460 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -345.872964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.872964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.872964 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -108.718 Base-Backbone interact. energy: -0.134 local terms energy: -116.667219 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -227.400443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.400443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.400443 (E_RNA) where: Base-Base interactions energy: -142.788 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.299 local terms energy: -84.314419 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -14.982 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: 3 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -196.045228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.045228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.045228 (E_RNA) where: Base-Base interactions energy: -123.645 where: short stacking energy: -51.381 Base-Backbone interact. energy: -1.592 local terms energy: -73.092084 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -225.005606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.005606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.005606 (E_RNA) where: Base-Base interactions energy: -145.546 where: short stacking energy: -57.845 Base-Backbone interact. energy: -0.240 local terms energy: -79.220217 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -94.733707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.733707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.733707 (E_RNA) where: Base-Base interactions energy: -33.185 where: short stacking energy: -24.953 Base-Backbone interact. energy: -0.565 local terms energy: -61.691598 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: 5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -127.023142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.023142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.023142 (E_RNA) where: Base-Base interactions energy: -56.509 where: short stacking energy: -29.748 Base-Backbone interact. energy: 2.374 local terms energy: -72.888171 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: 1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -422.306106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.306106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.306106 (E_RNA) where: Base-Base interactions energy: -306.733 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.026 local terms energy: -115.547869 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -28.394 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: 1 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -369.166146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.166146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.166146 (E_RNA) where: Base-Base interactions energy: -251.268 where: short stacking energy: -98.057 Base-Backbone interact. energy: -0.123 local terms energy: -117.774789 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -342.036150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.036150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.036150 (E_RNA) where: Base-Base interactions energy: -217.777 where: short stacking energy: -93.714 Base-Backbone interact. energy: -0.740 local terms energy: -123.518886 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -232.324361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.324361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.324361 (E_RNA) where: Base-Base interactions energy: -128.152 where: short stacking energy: -64.152 Base-Backbone interact. energy: -0.163 local terms energy: -104.008603 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -15.586 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: 3 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -207.791109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.791109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.791109 (E_RNA) where: Base-Base interactions energy: -131.820 where: short stacking energy: -46.794 Base-Backbone interact. energy: -0.810 local terms energy: -75.161009 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -218.047650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047650 (E_RNA) where: Base-Base interactions energy: -149.555 where: short stacking energy: -64.790 Base-Backbone interact. energy: 2.749 local terms energy: -71.242349 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -105.313143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.313143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.313143 (E_RNA) where: Base-Base interactions energy: -45.431 where: short stacking energy: -30.439 Base-Backbone interact. energy: -0.502 local terms energy: -59.380049 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -121.265664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.265664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.265664 (E_RNA) where: Base-Base interactions energy: -62.981 where: short stacking energy: -29.767 Base-Backbone interact. energy: -1.181 local terms energy: -57.103826 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -439.196977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.196977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.196977 (E_RNA) where: Base-Base interactions energy: -326.443 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.043 local terms energy: -112.861850 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -378.537567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.537567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537567 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.119 local terms energy: -116.620102 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -27.909 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: 196 Temperature: 1.028571 Total energy: -329.423033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.423033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.423033 (E_RNA) where: Base-Base interactions energy: -215.556 where: short stacking energy: -106.665 Base-Backbone interact. energy: -0.300 local terms energy: -113.566458 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -252.515604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.515604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.515604 (E_RNA) where: Base-Base interactions energy: -153.668 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.746 local terms energy: -98.864104 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -217.263049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.263049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.263049 (E_RNA) where: Base-Base interactions energy: -145.148 where: short stacking energy: -62.094 Base-Backbone interact. energy: -0.698 local terms energy: -71.416680 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -250.259159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.259159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.259159 (E_RNA) where: Base-Base interactions energy: -164.595 where: short stacking energy: -70.826 Base-Backbone interact. energy: 0.112 local terms energy: -85.776262 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -125.930571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.930571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.930571 (E_RNA) where: Base-Base interactions energy: -53.756 where: short stacking energy: -28.398 Base-Backbone interact. energy: 3.612 local terms energy: -75.786016 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -113.876332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.876332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.876332 (E_RNA) where: Base-Base interactions energy: -39.285 where: short stacking energy: -31.956 Base-Backbone interact. energy: -0.101 local terms energy: -74.490878 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -15.644 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -440.285365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.285365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.285365 (E_RNA) where: Base-Base interactions energy: -315.801 where: short stacking energy: -121.714 Base-Backbone interact. energy: -0.085 local terms energy: -124.399615 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -364.204434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.204434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.204434 (E_RNA) where: Base-Base interactions energy: -241.996 where: short stacking energy: -96.315 Base-Backbone interact. energy: -0.861 local terms energy: -121.347151 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -313.836777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.836777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.836777 (E_RNA) where: Base-Base interactions energy: -201.416 where: short stacking energy: -86.159 Base-Backbone interact. energy: -0.613 local terms energy: -112.771515 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -251.381129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.381129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.381129 (E_RNA) where: Base-Base interactions energy: -151.971 where: short stacking energy: -64.945 Base-Backbone interact. energy: -0.721 local terms energy: -98.688905 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -223.870131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.870131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.870131 (E_RNA) where: Base-Base interactions energy: -134.939 where: short stacking energy: -51.537 Base-Backbone interact. energy: -0.492 local terms energy: -88.439842 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -248.037914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.037914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.037914 (E_RNA) where: Base-Base interactions energy: -161.233 where: short stacking energy: -72.549 Base-Backbone interact. energy: -0.519 local terms energy: -86.285546 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -108.976052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.976052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.976052 (E_RNA) where: Base-Base interactions energy: -47.558 where: short stacking energy: -31.754 Base-Backbone interact. energy: 2.449 local terms energy: -63.867326 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: 4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -100.273118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.273118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.273118 (E_RNA) where: Base-Base interactions energy: -26.115 where: short stacking energy: -22.616 Base-Backbone interact. energy: -0.208 local terms energy: -74.097028 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -17.436 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: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -435.966899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.966899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.966899 (E_RNA) where: Base-Base interactions energy: -317.247 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.304 local terms energy: -118.415708 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -29.232 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: 198 Temperature: 0.964286 Total energy: -355.920265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.920265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.920265 (E_RNA) where: Base-Base interactions energy: -249.865 where: short stacking energy: -96.199 Base-Backbone interact. energy: 0.013 local terms energy: -106.068760 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -20.363 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: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -327.820421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.820421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.820421 (E_RNA) where: Base-Base interactions energy: -214.880 where: short stacking energy: -101.239 Base-Backbone interact. energy: -1.089 local terms energy: -111.852181 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -27.154 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: 5 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -231.205543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.205543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.205543 (E_RNA) where: Base-Base interactions energy: -151.288 where: short stacking energy: -58.219 Base-Backbone interact. energy: 0.078 local terms energy: -79.995858 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -247.423457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.423457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.423457 (E_RNA) where: Base-Base interactions energy: -166.543 where: short stacking energy: -72.962 Base-Backbone interact. energy: 0.761 local terms energy: -81.641382 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -238.753051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.753051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.753051 (E_RNA) where: Base-Base interactions energy: -141.321 where: short stacking energy: -55.706 Base-Backbone interact. energy: -0.273 local terms energy: -97.878140 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -97.606903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.606903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.606903 (E_RNA) where: Base-Base interactions energy: -37.748 where: short stacking energy: -18.475 Base-Backbone interact. energy: -1.074 local terms energy: -58.784789 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: 3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -103.965032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.965032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.965032 (E_RNA) where: Base-Base interactions energy: -43.679 where: short stacking energy: -23.708 Base-Backbone interact. energy: -2.872 local terms energy: -57.413851 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: 5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -444.096277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.096277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.096277 (E_RNA) where: Base-Base interactions energy: -319.369 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.021 local terms energy: -125.166339 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -354.975256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975256 (E_RNA) where: Base-Base interactions energy: -235.504 where: short stacking energy: -93.473 Base-Backbone interact. energy: -0.209 local terms energy: -119.262284 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -329.216092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.216092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.216092 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -91.925 Base-Backbone interact. energy: -0.134 local terms energy: -113.038234 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -31.944 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -267.412863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.412863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.412863 (E_RNA) where: Base-Base interactions energy: -170.615 where: short stacking energy: -80.202 Base-Backbone interact. energy: -0.480 local terms energy: -96.317640 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -230.010451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.010451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.010451 (E_RNA) where: Base-Base interactions energy: -146.418 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.711 local terms energy: -83.637694 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -10.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -203.357001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.357001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.357001 (E_RNA) where: Base-Base interactions energy: -120.961 where: short stacking energy: -56.369 Base-Backbone interact. energy: -0.587 local terms energy: -81.809123 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -112.581272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.581272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.581272 (E_RNA) where: Base-Base interactions energy: -38.351 where: short stacking energy: -36.263 Base-Backbone interact. energy: -0.648 local terms energy: -74.401573 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -86.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.105957 (E_RNA) where: Base-Base interactions energy: -33.725 where: short stacking energy: -22.406 Base-Backbone interact. energy: -0.747 local terms energy: -51.633864 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: 11.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -440.725397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.725397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.725397 (E_RNA) where: Base-Base interactions energy: -326.972 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.002 local terms energy: -113.750766 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -362.080187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.080187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.080187 (E_RNA) where: Base-Base interactions energy: -244.092 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.265 local terms energy: -117.723253 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -270.206096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.206096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.206096 (E_RNA) where: Base-Base interactions energy: -169.347 where: short stacking energy: -67.246 Base-Backbone interact. energy: -0.143 local terms energy: -100.715457 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -321.560408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.560408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.560408 (E_RNA) where: Base-Base interactions energy: -199.569 where: short stacking energy: -97.829 Base-Backbone interact. energy: 0.768 local terms energy: -123.669104 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -224.010223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010223 (E_RNA) where: Base-Base interactions energy: -133.329 where: short stacking energy: -67.577 Base-Backbone interact. energy: -0.391 local terms energy: -90.290386 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -220.923205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.923205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.923205 (E_RNA) where: Base-Base interactions energy: -134.979 where: short stacking energy: -54.005 Base-Backbone interact. energy: -0.226 local terms energy: -85.718953 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -117.551896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.551896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.551896 (E_RNA) where: Base-Base interactions energy: -32.970 where: short stacking energy: -25.950 Base-Backbone interact. energy: -0.744 local terms energy: -83.837671 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -91.423264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.423264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.423264 (E_RNA) where: Base-Base interactions energy: -33.176 where: short stacking energy: -25.313 Base-Backbone interact. energy: -0.413 local terms energy: -57.834794 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: 10.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -447.053671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.053671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.053671 (E_RNA) where: Base-Base interactions energy: -329.678 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.007 local terms energy: -117.369519 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -362.537134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.537134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537134 (E_RNA) where: Base-Base interactions energy: -246.360 where: short stacking energy: -102.283 Base-Backbone interact. energy: -0.189 local terms energy: -115.988185 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -280.605442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.605442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.605442 (E_RNA) where: Base-Base interactions energy: -178.201 where: short stacking energy: -76.304 Base-Backbone interact. energy: -0.191 local terms energy: -102.214055 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -13.879 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: 6 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -276.482473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.482473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.482473 (E_RNA) where: Base-Base interactions energy: -176.087 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.073 local terms energy: -100.497395 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -210.768879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.768879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.768879 (E_RNA) where: Base-Base interactions energy: -127.343 where: short stacking energy: -56.182 Base-Backbone interact. energy: 0.131 local terms energy: -83.557560 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -0.549 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -226.575800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.575800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.575800 (E_RNA) where: Base-Base interactions energy: -145.379 where: short stacking energy: -66.448 Base-Backbone interact. energy: -1.159 local terms energy: -80.037375 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -7.902 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -116.320522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.320522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.320522 (E_RNA) where: Base-Base interactions energy: -47.529 where: short stacking energy: -45.765 Base-Backbone interact. energy: -0.394 local terms energy: -68.397584 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -3.972 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -94.302943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.302943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.302943 (E_RNA) where: Base-Base interactions energy: -28.518 where: short stacking energy: -25.394 Base-Backbone interact. energy: -0.490 local terms energy: -65.294740 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: 5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -440.953089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.953089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.953089 (E_RNA) where: Base-Base interactions energy: -319.603 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.003 local terms energy: -121.346620 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -30.710 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: 202 Temperature: 0.964286 Total energy: -365.780842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.780842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.780842 (E_RNA) where: Base-Base interactions energy: -237.987 where: short stacking energy: -109.793 Base-Backbone interact. energy: -1.304 local terms energy: -129.764681 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -300.377737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.377737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.377737 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -92.501 Base-Backbone interact. energy: -0.374 local terms energy: -103.941570 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -16.027 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: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -282.488701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.488701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.488701 (E_RNA) where: Base-Base interactions energy: -180.075 where: short stacking energy: -89.327 Base-Backbone interact. energy: 0.305 local terms energy: -103.601541 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -224.606921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.606921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.606921 (E_RNA) where: Base-Base interactions energy: -141.127 where: short stacking energy: -59.717 Base-Backbone interact. energy: 0.167 local terms energy: -83.646852 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.377 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -207.283917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.283917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.283917 (E_RNA) where: Base-Base interactions energy: -120.310 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.510 local terms energy: -86.464132 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -101.310617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.310617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.310617 (E_RNA) where: Base-Base interactions energy: -35.455 where: short stacking energy: -25.453 Base-Backbone interact. energy: -0.119 local terms energy: -65.737511 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: 3.745 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -111.448912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.448912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.448912 (E_RNA) where: Base-Base interactions energy: -37.030 where: short stacking energy: -27.005 Base-Backbone interact. energy: 0.960 local terms energy: -75.378023 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: 6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -432.433811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.433811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.433811 (E_RNA) where: Base-Base interactions energy: -321.246 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.067 local terms energy: -111.322391 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -378.392554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.392554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.392554 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -112.281 Base-Backbone interact. energy: -0.937 local terms energy: -122.749596 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -293.717702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.717702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.717702 (E_RNA) where: Base-Base interactions energy: -192.972 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.245 local terms energy: -100.537378 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -226.254628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.254628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.254628 (E_RNA) where: Base-Base interactions energy: -130.813 where: short stacking energy: -56.318 Base-Backbone interact. energy: 1.569 local terms energy: -97.010540 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -288.750160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.750160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.750160 (E_RNA) where: Base-Base interactions energy: -181.339 where: short stacking energy: -71.212 Base-Backbone interact. energy: -0.771 local terms energy: -106.640907 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -221.266003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.266003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.266003 (E_RNA) where: Base-Base interactions energy: -127.126 where: short stacking energy: -56.331 Base-Backbone interact. energy: 1.462 local terms energy: -95.601748 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -89.817460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.817460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.817460 (E_RNA) where: Base-Base interactions energy: -26.319 where: short stacking energy: -19.738 Base-Backbone interact. energy: 2.111 local terms energy: -66.324754 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: 7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -86.284756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.284756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.284756 (E_RNA) where: Base-Base interactions energy: -22.319 where: short stacking energy: -14.841 Base-Backbone interact. energy: -0.381 local terms energy: -63.585246 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -1.439 tors. eta vs tors. theta energy: 5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -442.991838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.991838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.991838 (E_RNA) where: Base-Base interactions energy: -315.260 where: short stacking energy: -116.089 Base-Backbone interact. energy: -0.256 local terms energy: -127.476290 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -351.115567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.115567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.115567 (E_RNA) where: Base-Base interactions energy: -234.993 where: short stacking energy: -105.236 Base-Backbone interact. energy: -0.072 local terms energy: -116.050677 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -31.012 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -315.568712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.568712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.568712 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.298 local terms energy: -98.457955 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -11.106 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: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -230.850796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.850796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.850796 (E_RNA) where: Base-Base interactions energy: -143.815 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.221 local terms energy: -86.815093 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -6.147 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: 8 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -265.166040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.166040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.166040 (E_RNA) where: Base-Base interactions energy: -170.875 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.129 local terms energy: -94.161403 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -10.448 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: 5 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -212.219154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.219154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.219154 (E_RNA) where: Base-Base interactions energy: -121.305 where: short stacking energy: -52.093 Base-Backbone interact. energy: -0.668 local terms energy: -90.245985 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -5.689 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: 7 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -108.913433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.913433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.913433 (E_RNA) where: Base-Base interactions energy: -34.360 where: short stacking energy: -12.989 Base-Backbone interact. energy: -0.309 local terms energy: -74.244495 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: 6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -93.660133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.660133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.660133 (E_RNA) where: Base-Base interactions energy: -31.805 where: short stacking energy: -19.844 Base-Backbone interact. energy: -0.551 local terms energy: -61.304865 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: 6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -444.319565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.319565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.319565 (E_RNA) where: Base-Base interactions energy: -322.335 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.102 local terms energy: -121.883433 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -326.825115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.825115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.825115 (E_RNA) where: Base-Base interactions energy: -213.136 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.399 local terms energy: -113.290680 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -335.249261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.249261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.249261 (E_RNA) where: Base-Base interactions energy: -214.254 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.460 local terms energy: -120.535836 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -24.197 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: 8 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -286.688780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.688780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.688780 (E_RNA) where: Base-Base interactions energy: -182.863 where: short stacking energy: -70.537 Base-Backbone interact. energy: -0.347 local terms energy: -103.478920 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -225.668767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.668767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.668767 (E_RNA) where: Base-Base interactions energy: -142.763 where: short stacking energy: -52.349 Base-Backbone interact. energy: 1.904 local terms energy: -84.809560 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -220.388515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.388515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.388515 (E_RNA) where: Base-Base interactions energy: -129.026 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.386 local terms energy: -94.430347 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -139.622244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.622244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.622244 (E_RNA) where: Base-Base interactions energy: -68.914 where: short stacking energy: -31.218 Base-Backbone interact. energy: -0.800 local terms energy: -69.908626 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: 1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -101.444019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.444019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.444019 (E_RNA) where: Base-Base interactions energy: -20.338 where: short stacking energy: -18.726 Base-Backbone interact. energy: -0.693 local terms energy: -80.413328 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: 2.418 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -441.987622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.987622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.987622 (E_RNA) where: Base-Base interactions energy: -315.024 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.264 local terms energy: -126.698929 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -324.765832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.765832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.765832 (E_RNA) where: Base-Base interactions energy: -211.147 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.477 local terms energy: -113.141518 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -333.081514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.081514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.081514 (E_RNA) where: Base-Base interactions energy: -223.585 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.208 local terms energy: -109.984774 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -295.935033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.935033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.935033 (E_RNA) where: Base-Base interactions energy: -201.479 where: short stacking energy: -88.203 Base-Backbone interact. energy: -1.367 local terms energy: -93.089490 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.573 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -240.636990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.636990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.636990 (E_RNA) where: Base-Base interactions energy: -142.412 where: short stacking energy: -79.392 Base-Backbone interact. energy: -0.167 local terms energy: -98.382056 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -237.201513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.201513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.201513 (E_RNA) where: Base-Base interactions energy: -140.232 where: short stacking energy: -62.776 Base-Backbone interact. energy: 0.227 local terms energy: -97.196609 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -149.990450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.990450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.990450 (E_RNA) where: Base-Base interactions energy: -84.570 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.291 local terms energy: -65.129323 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -93.665483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.665483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.665483 (E_RNA) where: Base-Base interactions energy: -35.449 where: short stacking energy: -33.632 Base-Backbone interact. energy: -0.448 local terms energy: -57.768054 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: 6.971 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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -434.926282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.926282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.926282 (E_RNA) where: Base-Base interactions energy: -322.984 where: short stacking energy: -125.773 Base-Backbone interact. energy: -0.013 local terms energy: -111.930251 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -29.128 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: 6 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -321.009706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.009706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.009706 (E_RNA) where: Base-Base interactions energy: -210.958 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.179 local terms energy: -110.814083 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -346.993324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.993324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.993324 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -100.374 Base-Backbone interact. energy: 0.090 local terms energy: -120.628008 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -322.350615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.350615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.350615 (E_RNA) where: Base-Base interactions energy: -208.973 where: short stacking energy: -87.069 Base-Backbone interact. energy: -0.218 local terms energy: -113.160480 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -212.523292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.523292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.523292 (E_RNA) where: Base-Base interactions energy: -124.112 where: short stacking energy: -65.259 Base-Backbone interact. energy: 3.602 local terms energy: -93.581658 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -10.756 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -239.315299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.315299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.315299 (E_RNA) where: Base-Base interactions energy: -153.148 where: short stacking energy: -60.451 Base-Backbone interact. energy: -0.175 local terms energy: -85.992394 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -155.232538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.232538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.232538 (E_RNA) where: Base-Base interactions energy: -74.917 where: short stacking energy: -41.816 Base-Backbone interact. energy: -0.622 local terms energy: -81.145038 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -92.823618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.823618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.823618 (E_RNA) where: Base-Base interactions energy: -33.510 where: short stacking energy: -13.213 Base-Backbone interact. energy: 1.037 local terms energy: -60.350180 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: 9.096 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: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -440.185860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.185860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.185860 (E_RNA) where: Base-Base interactions energy: -324.341 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.564 local terms energy: -115.281802 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -333.563145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.563145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.563145 (E_RNA) where: Base-Base interactions energy: -221.787 where: short stacking energy: -98.007 Base-Backbone interact. energy: -0.331 local terms energy: -111.535499 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -315.321151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.321151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.321151 (E_RNA) where: Base-Base interactions energy: -213.576 where: short stacking energy: -95.086 Base-Backbone interact. energy: -0.285 local terms energy: -102.892826 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -323.829689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.829689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.829689 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -98.405 Base-Backbone interact. energy: -0.689 local terms energy: -114.177901 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -244.334352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.334352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.334352 (E_RNA) where: Base-Base interactions energy: -145.629 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.476 local terms energy: -98.229548 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -13.965 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -201.876002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.876002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.876002 (E_RNA) where: Base-Base interactions energy: -111.113 where: short stacking energy: -47.396 Base-Backbone interact. energy: 0.071 local terms energy: -90.834217 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -151.753689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.753689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.753689 (E_RNA) where: Base-Base interactions energy: -91.023 where: short stacking energy: -51.739 Base-Backbone interact. energy: -0.130 local terms energy: -60.600674 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -84.567155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.567155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.567155 (E_RNA) where: Base-Base interactions energy: -26.486 where: short stacking energy: -13.271 Base-Backbone interact. energy: 0.523 local terms energy: -58.603842 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: 14.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -434.670294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.670294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.670294 (E_RNA) where: Base-Base interactions energy: -332.356 where: short stacking energy: -126.509 Base-Backbone interact. energy: -0.069 local terms energy: -102.245230 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -26.857 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: 209 Temperature: 0.964286 Total energy: -334.548405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.548405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.548405 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -96.270 Base-Backbone interact. energy: -1.009 local terms energy: -114.232682 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -309.423031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.423031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.423031 (E_RNA) where: Base-Base interactions energy: -201.045 where: short stacking energy: -100.993 Base-Backbone interact. energy: -0.015 local terms energy: -108.840782 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -332.244773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.244773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.244773 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -106.812 Base-Backbone interact. energy: -0.107 local terms energy: -109.885301 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -28.082 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: 209 Temperature: 1.157143 Total energy: -240.710372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.710372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.710372 (E_RNA) where: Base-Base interactions energy: -153.000 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.598 local terms energy: -87.112645 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -9.999 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -209.025266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.025266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.025266 (E_RNA) where: Base-Base interactions energy: -120.260 where: short stacking energy: -59.617 Base-Backbone interact. energy: -0.234 local terms energy: -88.531482 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -147.024243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.024243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.024243 (E_RNA) where: Base-Base interactions energy: -84.304 where: short stacking energy: -57.201 Base-Backbone interact. energy: -1.198 local terms energy: -61.522678 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -1.954 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: 209 Temperature: 1.350000 Total energy: -108.219130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.219130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.219130 (E_RNA) where: Base-Base interactions energy: -44.310 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.867 local terms energy: -63.043018 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: 6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -437.104811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.104811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.104811 (E_RNA) where: Base-Base interactions energy: -320.606 where: short stacking energy: -118.601 Base-Backbone interact. energy: -0.005 local terms energy: -116.493143 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -340.952170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.952170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.952170 (E_RNA) where: Base-Base interactions energy: -227.924 where: short stacking energy: -84.100 Base-Backbone interact. energy: -0.477 local terms energy: -112.551452 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -25.154 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: 8 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -335.815249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.815249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.815249 (E_RNA) where: Base-Base interactions energy: -223.513 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.140 local terms energy: -112.162331 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -275.025449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.025449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.025449 (E_RNA) where: Base-Base interactions energy: -177.927 where: short stacking energy: -88.497 Base-Backbone interact. energy: 0.680 local terms energy: -98.408151 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -222.045381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.045381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.045381 (E_RNA) where: Base-Base interactions energy: -136.609 where: short stacking energy: -65.609 Base-Backbone interact. energy: 0.071 local terms energy: -85.507318 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -10.902 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -234.532416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.532416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.532416 (E_RNA) where: Base-Base interactions energy: -144.940 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.235 local terms energy: -89.357518 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -12.096 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: 7 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -140.826992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.826992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.826992 (E_RNA) where: Base-Base interactions energy: -81.700 where: short stacking energy: -31.887 Base-Backbone interact. energy: 1.600 local terms energy: -60.726272 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: 5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -114.559344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.559344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.559344 (E_RNA) where: Base-Base interactions energy: -43.637 where: short stacking energy: -25.563 Base-Backbone interact. energy: 1.218 local terms energy: -72.140436 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: 6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -434.990819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.990819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.990819 (E_RNA) where: Base-Base interactions energy: -306.905 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.006 local terms energy: -128.079730 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -342.581927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.581927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.581927 (E_RNA) where: Base-Base interactions energy: -238.201 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.215 local terms energy: -104.166435 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -321.437003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.437003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.437003 (E_RNA) where: Base-Base interactions energy: -219.079 where: short stacking energy: -96.801 Base-Backbone interact. energy: -0.431 local terms energy: -101.926839 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -263.641138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.641138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.641138 (E_RNA) where: Base-Base interactions energy: -170.582 where: short stacking energy: -75.415 Base-Backbone interact. energy: -0.056 local terms energy: -93.080829 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -238.157378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.157378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.157378 (E_RNA) where: Base-Base interactions energy: -146.589 where: short stacking energy: -67.529 Base-Backbone interact. energy: 3.124 local terms energy: -94.691898 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -20.809 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -215.567378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.567378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.567378 (E_RNA) where: Base-Base interactions energy: -127.384 where: short stacking energy: -54.318 Base-Backbone interact. energy: -0.675 local terms energy: -87.508391 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -3.479 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: 7 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -133.535216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.535216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.535216 (E_RNA) where: Base-Base interactions energy: -61.285 where: short stacking energy: -38.097 Base-Backbone interact. energy: -0.654 local terms energy: -71.595706 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: 3.464 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -92.885498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.885498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.885498 (E_RNA) where: Base-Base interactions energy: -34.329 where: short stacking energy: -19.457 Base-Backbone interact. energy: -0.058 local terms energy: -58.499117 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: 7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -432.032197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.032197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032197 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -115.342 Base-Backbone interact. energy: -0.373 local terms energy: -120.454511 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -342.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.033376 (E_RNA) where: Base-Base interactions energy: -237.538 where: short stacking energy: -85.397 Base-Backbone interact. energy: 1.947 local terms energy: -106.443026 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -13.236 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -319.705284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.705284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.705284 (E_RNA) where: Base-Base interactions energy: -217.218 where: short stacking energy: -94.980 Base-Backbone interact. energy: 0.921 local terms energy: -103.407876 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -19.067 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -291.464631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.464631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.464631 (E_RNA) where: Base-Base interactions energy: -191.933 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.065 local terms energy: -99.466574 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -17.349 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: 5 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -242.809094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.809094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.809094 (E_RNA) where: Base-Base interactions energy: -142.967 where: short stacking energy: -66.229 Base-Backbone interact. energy: -0.102 local terms energy: -99.740402 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -16.140 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: 3 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -200.110426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.110426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.110426 (E_RNA) where: Base-Base interactions energy: -118.875 where: short stacking energy: -53.228 Base-Backbone interact. energy: -0.255 local terms energy: -80.980551 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -154.053181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.053181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.053181 (E_RNA) where: Base-Base interactions energy: -81.128 where: short stacking energy: -42.147 Base-Backbone interact. energy: -1.615 local terms energy: -71.310928 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: 0.895 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: 212 Temperature: 1.350000 Total energy: -84.121133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.121133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.121133 (E_RNA) where: Base-Base interactions energy: -28.276 where: short stacking energy: -22.845 Base-Backbone interact. energy: 0.033 local terms energy: -55.978157 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -5.077 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: 10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -435.111801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.111801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.111801 (E_RNA) where: Base-Base interactions energy: -317.556 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.004 local terms energy: -117.551919 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -344.022689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.022689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.022689 (E_RNA) where: Base-Base interactions energy: -249.017 where: short stacking energy: -98.506 Base-Backbone interact. energy: 0.366 local terms energy: -95.371696 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -328.475615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.475615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.475615 (E_RNA) where: Base-Base interactions energy: -219.731 where: short stacking energy: -101.359 Base-Backbone interact. energy: 2.094 local terms energy: -110.838906 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -278.000739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.000739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.000739 (E_RNA) where: Base-Base interactions energy: -179.846 where: short stacking energy: -81.580 Base-Backbone interact. energy: -0.225 local terms energy: -97.929314 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -236.331849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.331849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.331849 (E_RNA) where: Base-Base interactions energy: -138.716 where: short stacking energy: -67.705 Base-Backbone interact. energy: 1.033 local terms energy: -98.648791 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -194.069507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.069507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.069507 (E_RNA) where: Base-Base interactions energy: -123.860 where: short stacking energy: -55.226 Base-Backbone interact. energy: -0.908 local terms energy: -69.301232 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -13.241 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: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -150.008153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.008153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.008153 (E_RNA) where: Base-Base interactions energy: -76.681 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.538 local terms energy: -72.857310 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: 2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -113.023317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.023317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.023317 (E_RNA) where: Base-Base interactions energy: -42.651 where: short stacking energy: -26.042 Base-Backbone interact. energy: -0.316 local terms energy: -70.558103 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: 3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -444.535247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.535247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.535247 (E_RNA) where: Base-Base interactions energy: -329.310 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.093 local terms energy: -115.132470 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -351.487820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.487820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.487820 (E_RNA) where: Base-Base interactions energy: -242.785 where: short stacking energy: -99.018 Base-Backbone interact. energy: -1.127 local terms energy: -107.576314 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -305.563576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.563576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.563576 (E_RNA) where: Base-Base interactions energy: -201.991 where: short stacking energy: -82.888 Base-Backbone interact. energy: 0.252 local terms energy: -103.824772 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -280.514675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.514675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.514675 (E_RNA) where: Base-Base interactions energy: -180.734 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.261 local terms energy: -99.519149 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -216.191233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.191233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.191233 (E_RNA) where: Base-Base interactions energy: -126.803 where: short stacking energy: -57.257 Base-Backbone interact. energy: 0.281 local terms energy: -89.756669 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -208.355814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.355814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.355814 (E_RNA) where: Base-Base interactions energy: -112.870 where: short stacking energy: -48.756 Base-Backbone interact. energy: -0.195 local terms energy: -96.379158 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -161.598565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.598565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.598565 (E_RNA) where: Base-Base interactions energy: -88.198 where: short stacking energy: -47.084 Base-Backbone interact. energy: 2.351 local terms energy: -75.751455 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -98.134903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.134903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.134903 (E_RNA) where: Base-Base interactions energy: -32.131 where: short stacking energy: -28.007 Base-Backbone interact. energy: -0.357 local terms energy: -65.996320 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: 4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -447.741175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.741175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.741175 (E_RNA) where: Base-Base interactions energy: -331.453 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.111 local terms energy: -116.177090 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -359.364652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.364652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.364652 (E_RNA) where: Base-Base interactions energy: -230.428 where: short stacking energy: -97.237 Base-Backbone interact. energy: -1.122 local terms energy: -127.814636 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -26.126 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: 8 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -304.639796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.639796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.639796 (E_RNA) where: Base-Base interactions energy: -205.643 where: short stacking energy: -84.772 Base-Backbone interact. energy: -0.953 local terms energy: -98.044203 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -285.810032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.810032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.810032 (E_RNA) where: Base-Base interactions energy: -187.507 where: short stacking energy: -80.583 Base-Backbone interact. energy: -0.105 local terms energy: -99.651703 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -212.152517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.152517 (E_RNA) where: Base-Base interactions energy: -127.603 where: short stacking energy: -54.761 Base-Backbone interact. energy: -1.084 local terms energy: -83.465535 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -14.985 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -202.171681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.171681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.171681 (E_RNA) where: Base-Base interactions energy: -113.265 where: short stacking energy: -61.789 Base-Backbone interact. energy: 2.418 local terms energy: -91.325211 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -137.411584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.411584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.411584 (E_RNA) where: Base-Base interactions energy: -64.695 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.372 local terms energy: -72.931846 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -95.474631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.474631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.474631 (E_RNA) where: Base-Base interactions energy: -31.605 where: short stacking energy: -30.361 Base-Backbone interact. energy: -0.799 local terms energy: -64.138703 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: 5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -439.330921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.330921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.330921 (E_RNA) where: Base-Base interactions energy: -319.944 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.089 local terms energy: -119.298596 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -29.517 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: 216 Temperature: 0.964286 Total energy: -333.519616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.519616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.519616 (E_RNA) where: Base-Base interactions energy: -234.031 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.287 local terms energy: -99.201076 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -327.090876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.090876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.090876 (E_RNA) where: Base-Base interactions energy: -217.531 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.204 local terms energy: -109.355952 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -269.822146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.822146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.822146 (E_RNA) where: Base-Base interactions energy: -156.519 where: short stacking energy: -73.287 Base-Backbone interact. energy: -0.712 local terms energy: -112.591405 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -211.565241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.565241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.565241 (E_RNA) where: Base-Base interactions energy: -117.887 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.249 local terms energy: -93.429389 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -205.690389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.690389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.690389 (E_RNA) where: Base-Base interactions energy: -122.042 where: short stacking energy: -42.080 Base-Backbone interact. energy: 0.027 local terms energy: -83.675113 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -130.866587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.866587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.866587 (E_RNA) where: Base-Base interactions energy: -67.197 where: short stacking energy: -22.911 Base-Backbone interact. energy: -0.365 local terms energy: -63.304394 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: 8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -102.395461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.395461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.395461 (E_RNA) where: Base-Base interactions energy: -34.010 where: short stacking energy: -26.874 Base-Backbone interact. energy: -0.865 local terms energy: -67.520509 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -424.033588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.033588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.033588 (E_RNA) where: Base-Base interactions energy: -318.095 where: short stacking energy: -114.681 Base-Backbone interact. energy: -0.292 local terms energy: -105.647271 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -24.504 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: 217 Temperature: 0.964286 Total energy: -379.027889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.027889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.027889 (E_RNA) where: Base-Base interactions energy: -255.050 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.182 local terms energy: -123.795811 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -28.624 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: 8 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -329.016617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.016617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.016617 (E_RNA) where: Base-Base interactions energy: -225.601 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.599 local terms energy: -102.817426 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -267.108628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.108628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.108628 (E_RNA) where: Base-Base interactions energy: -173.744 where: short stacking energy: -61.092 Base-Backbone interact. energy: -1.213 local terms energy: -92.151550 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -216.694715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.694715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.694715 (E_RNA) where: Base-Base interactions energy: -125.955 where: short stacking energy: -59.557 Base-Backbone interact. energy: -0.147 local terms energy: -90.839667 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -214.482164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.482164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.482164 (E_RNA) where: Base-Base interactions energy: -134.826 where: short stacking energy: -45.124 Base-Backbone interact. energy: -1.785 local terms energy: -77.871065 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -147.058760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.058760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.058760 (E_RNA) where: Base-Base interactions energy: -78.191 where: short stacking energy: -36.714 Base-Backbone interact. energy: 0.041 local terms energy: -68.990311 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -95.220287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.220287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.220287 (E_RNA) where: Base-Base interactions energy: -32.919 where: short stacking energy: -25.557 Base-Backbone interact. energy: -1.054 local terms energy: -61.247483 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: 1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -433.814677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.814677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.814677 (E_RNA) where: Base-Base interactions energy: -319.481 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.109 local terms energy: -114.224273 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -376.805058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.805058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.805058 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -107.970 Base-Backbone interact. energy: 1.092 local terms energy: -120.932062 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -28.361 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: 8 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -324.259646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.259646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.259646 (E_RNA) where: Base-Base interactions energy: -211.893 where: short stacking energy: -93.881 Base-Backbone interact. energy: -0.558 local terms energy: -111.809465 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -253.158283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.158283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.158283 (E_RNA) where: Base-Base interactions energy: -159.564 where: short stacking energy: -73.358 Base-Backbone interact. energy: -0.424 local terms energy: -93.170650 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -17.705 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: 3 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -203.320491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.320491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.320491 (E_RNA) where: Base-Base interactions energy: -114.723 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.882 local terms energy: -87.715277 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -203.047728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.047728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.047728 (E_RNA) where: Base-Base interactions energy: -123.063 where: short stacking energy: -61.544 Base-Backbone interact. energy: -0.156 local terms energy: -80.039055 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -111.201799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.201799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.201799 (E_RNA) where: Base-Base interactions energy: -35.161 where: short stacking energy: -31.033 Base-Backbone interact. energy: -0.772 local terms energy: -75.268504 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -131.474849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.474849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.474849 (E_RNA) where: Base-Base interactions energy: -66.409 where: short stacking energy: -30.748 Base-Backbone interact. energy: -0.410 local terms energy: -64.656482 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: 5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -431.895588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.895588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.895588 (E_RNA) where: Base-Base interactions energy: -322.612 where: short stacking energy: -119.800 Base-Backbone interact. energy: -0.537 local terms energy: -108.796280 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -382.205056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.205056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.205056 (E_RNA) where: Base-Base interactions energy: -260.691 where: short stacking energy: -109.138 Base-Backbone interact. energy: 0.025 local terms energy: -121.539281 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -29.014 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: 8 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -326.412741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.412741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.412741 (E_RNA) where: Base-Base interactions energy: -218.556 where: short stacking energy: -92.517 Base-Backbone interact. energy: 0.414 local terms energy: -108.270893 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -270.113974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.113974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.113974 (E_RNA) where: Base-Base interactions energy: -175.379 where: short stacking energy: -70.883 Base-Backbone interact. energy: -0.983 local terms energy: -93.752099 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.182 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -185.018920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.018920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.018920 (E_RNA) where: Base-Base interactions energy: -106.504 where: short stacking energy: -47.808 Base-Backbone interact. energy: -0.294 local terms energy: -78.220581 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -8.559 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -198.799376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.799376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.799376 (E_RNA) where: Base-Base interactions energy: -114.275 where: short stacking energy: -43.066 Base-Backbone interact. energy: 1.146 local terms energy: -85.670131 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -102.071613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.071613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.071613 (E_RNA) where: Base-Base interactions energy: -41.650 where: short stacking energy: -41.532 Base-Backbone interact. energy: 0.979 local terms energy: -64.105442 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: 2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -146.173727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.173727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.173727 (E_RNA) where: Base-Base interactions energy: -67.435 where: short stacking energy: -34.870 Base-Backbone interact. energy: 1.420 local terms energy: -80.158718 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: 5.996 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: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -454.867192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.867192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.867192 (E_RNA) where: Base-Base interactions energy: -323.756 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.158 local terms energy: -131.178784 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -375.466252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.466252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.466252 (E_RNA) where: Base-Base interactions energy: -254.231 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.134 local terms energy: -121.101327 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -338.859536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.859536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.859536 (E_RNA) where: Base-Base interactions energy: -220.620 where: short stacking energy: -98.586 Base-Backbone interact. energy: -0.620 local terms energy: -117.619676 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -279.912499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.912499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.912499 (E_RNA) where: Base-Base interactions energy: -181.418 where: short stacking energy: -70.598 Base-Backbone interact. energy: -0.706 local terms energy: -97.788578 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -223.092866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.092866 (E_RNA) where: Base-Base interactions energy: -138.563 where: short stacking energy: -76.481 Base-Backbone interact. energy: -0.454 local terms energy: -84.517802 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -193.254059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.254059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.254059 (E_RNA) where: Base-Base interactions energy: -112.445 where: short stacking energy: -49.506 Base-Backbone interact. energy: 2.441 local terms energy: -83.250024 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -138.919837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.919837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.919837 (E_RNA) where: Base-Base interactions energy: -78.766 where: short stacking energy: -40.346 Base-Backbone interact. energy: 3.301 local terms energy: -63.455116 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: 2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -104.099112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.099112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.099112 (E_RNA) where: Base-Base interactions energy: -40.131 where: short stacking energy: -35.158 Base-Backbone interact. energy: 2.153 local terms energy: -66.615008 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -431.840587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.840587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.840587 (E_RNA) where: Base-Base interactions energy: -316.861 where: short stacking energy: -118.340 Base-Backbone interact. energy: -0.104 local terms energy: -115.254994 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -373.751724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.751724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.751724 (E_RNA) where: Base-Base interactions energy: -260.618 where: short stacking energy: -105.955 Base-Backbone interact. energy: -0.261 local terms energy: -112.871914 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -344.708962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.708962 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -109.516 Base-Backbone interact. energy: 1.895 local terms energy: -112.009550 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -270.972736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.972736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.972736 (E_RNA) where: Base-Base interactions energy: -176.282 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.339 local terms energy: -94.351791 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -198.159450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.159450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.159450 (E_RNA) where: Base-Base interactions energy: -113.304 where: short stacking energy: -45.359 Base-Backbone interact. energy: -0.684 local terms energy: -84.683470 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -193.395071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.395071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.395071 (E_RNA) where: Base-Base interactions energy: -116.312 where: short stacking energy: -56.404 Base-Backbone interact. energy: -2.334 local terms energy: -74.749404 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -143.316599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.316599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.316599 (E_RNA) where: Base-Base interactions energy: -70.252 where: short stacking energy: -37.028 Base-Backbone interact. energy: 2.188 local terms energy: -76.789000 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -96.462571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.462571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.462571 (E_RNA) where: Base-Base interactions energy: -18.809 where: short stacking energy: -18.822 Base-Backbone interact. energy: 0.250 local terms energy: -77.903748 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -423.454687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.454687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.454687 (E_RNA) where: Base-Base interactions energy: -310.651 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.081 local terms energy: -113.436298 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -372.989854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.989854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.989854 (E_RNA) where: Base-Base interactions energy: -257.807 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.657 local terms energy: -114.525327 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -29.026 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: 8 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -345.093503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.093503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.093503 (E_RNA) where: Base-Base interactions energy: -231.052 where: short stacking energy: -107.289 Base-Backbone interact. energy: -0.075 local terms energy: -113.966396 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -268.194671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.194671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.194671 (E_RNA) where: Base-Base interactions energy: -164.221 where: short stacking energy: -74.870 Base-Backbone interact. energy: -0.319 local terms energy: -103.654163 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -210.970836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.970836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.970836 (E_RNA) where: Base-Base interactions energy: -122.776 where: short stacking energy: -55.324 Base-Backbone interact. energy: -0.682 local terms energy: -87.513391 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -203.606280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.606280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.606280 (E_RNA) where: Base-Base interactions energy: -117.184 where: short stacking energy: -47.495 Base-Backbone interact. energy: -0.327 local terms energy: -86.094603 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -13.341 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -153.144790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.144790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.144790 (E_RNA) where: Base-Base interactions energy: -72.584 where: short stacking energy: -46.654 Base-Backbone interact. energy: -0.270 local terms energy: -81.897437 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -87.418136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.418136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.418136 (E_RNA) where: Base-Base interactions energy: -21.771 where: short stacking energy: -13.281 Base-Backbone interact. energy: -0.835 local terms energy: -64.812337 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: 7.388 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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -438.526090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.526090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.526090 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.157 local terms energy: -116.220947 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -376.192595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.192595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.192595 (E_RNA) where: Base-Base interactions energy: -262.885 where: short stacking energy: -110.616 Base-Backbone interact. energy: -0.218 local terms energy: -113.089829 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -333.970488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.970488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.970488 (E_RNA) where: Base-Base interactions energy: -219.912 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.168 local terms energy: -113.890712 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -24.743 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: 3 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -230.006694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.006694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.006694 (E_RNA) where: Base-Base interactions energy: -133.565 where: short stacking energy: -66.272 Base-Backbone interact. energy: 0.753 local terms energy: -98.252987 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -252.507135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.507135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.507135 (E_RNA) where: Base-Base interactions energy: -149.629 where: short stacking energy: -64.178 Base-Backbone interact. energy: 0.196 local terms energy: -103.073360 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -19.461 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: 5 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -205.177655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.177655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.177655 (E_RNA) where: Base-Base interactions energy: -115.464 where: short stacking energy: -56.686 Base-Backbone interact. energy: 0.808 local terms energy: -90.521822 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -134.467365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.467365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.467365 (E_RNA) where: Base-Base interactions energy: -61.653 where: short stacking energy: -34.622 Base-Backbone interact. energy: -0.349 local terms energy: -76.219081 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -84.180981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.180981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.180981 (E_RNA) where: Base-Base interactions energy: -16.440 where: short stacking energy: -14.097 Base-Backbone interact. energy: -0.288 local terms energy: -67.453409 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: 2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -432.807383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.807383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.807383 (E_RNA) where: Base-Base interactions energy: -315.081 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.043 local terms energy: -117.825129 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -365.414416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.414416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.414416 (E_RNA) where: Base-Base interactions energy: -249.203 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.178 local terms energy: -116.033768 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -332.960348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.960348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.960348 (E_RNA) where: Base-Base interactions energy: -216.377 where: short stacking energy: -97.400 Base-Backbone interact. energy: -0.238 local terms energy: -116.345622 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -225.038920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.038920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.038920 (E_RNA) where: Base-Base interactions energy: -142.658 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.253 local terms energy: -82.128510 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -4.947 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: 6 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -272.385946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.385946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.385946 (E_RNA) where: Base-Base interactions energy: -165.442 where: short stacking energy: -75.589 Base-Backbone interact. energy: -0.176 local terms energy: -106.768001 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -24.120 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: 5 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -201.901625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.901625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.901625 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.592 local terms energy: -81.219782 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -104.721588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.721588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.721588 (E_RNA) where: Base-Base interactions energy: -26.160 where: short stacking energy: -22.826 Base-Backbone interact. energy: -0.882 local terms energy: -79.300275 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -105.104059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.104059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.104059 (E_RNA) where: Base-Base interactions energy: -30.756 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.918 local terms energy: -73.817853 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: 5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -427.628330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.628330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.628330 (E_RNA) where: Base-Base interactions energy: -312.627 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.118 local terms energy: -114.882755 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -369.842763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.842763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.842763 (E_RNA) where: Base-Base interactions energy: -254.046 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.734 local terms energy: -115.063103 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -30.279 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: 8 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -329.290311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.290311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.290311 (E_RNA) where: Base-Base interactions energy: -213.539 where: short stacking energy: -100.087 Base-Backbone interact. energy: -0.835 local terms energy: -114.915681 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -25.101 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: 225 Temperature: 1.092857 Total energy: -274.743926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.743926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.743926 (E_RNA) where: Base-Base interactions energy: -164.132 where: short stacking energy: -77.332 Base-Backbone interact. energy: -1.174 local terms energy: -109.438053 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -221.927553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.927553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.927553 (E_RNA) where: Base-Base interactions energy: -133.864 where: short stacking energy: -71.344 Base-Backbone interact. energy: 0.136 local terms energy: -88.199603 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -200.861232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.861232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.861232 (E_RNA) where: Base-Base interactions energy: -128.582 where: short stacking energy: -62.389 Base-Backbone interact. energy: 1.336 local terms energy: -73.616005 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -111.765157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.765157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.765157 (E_RNA) where: Base-Base interactions energy: -35.515 where: short stacking energy: -26.926 Base-Backbone interact. energy: 0.323 local terms energy: -77.527997 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: 4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -106.915482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.915482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.915482 (E_RNA) where: Base-Base interactions energy: -41.621 where: short stacking energy: -37.340 Base-Backbone interact. energy: -0.360 local terms energy: -64.933907 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: 6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -420.879422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.879422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.879422 (E_RNA) where: Base-Base interactions energy: -308.675 where: short stacking energy: -106.249 Base-Backbone interact. energy: -0.700 local terms energy: -111.503890 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -347.856332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.856332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.856332 (E_RNA) where: Base-Base interactions energy: -229.057 where: short stacking energy: -96.071 Base-Backbone interact. energy: -1.304 local terms energy: -117.495431 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -322.464409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.464409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.464409 (E_RNA) where: Base-Base interactions energy: -211.055 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.292 local terms energy: -111.116655 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -24.955 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: 6 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -270.401773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.401773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.401773 (E_RNA) where: Base-Base interactions energy: -167.205 where: short stacking energy: -74.831 Base-Backbone interact. energy: -1.241 local terms energy: -101.955535 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -281.067932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.067932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.067932 (E_RNA) where: Base-Base interactions energy: -185.099 where: short stacking energy: -67.721 Base-Backbone interact. energy: -0.742 local terms energy: -95.226739 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -197.848393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.848393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.848393 (E_RNA) where: Base-Base interactions energy: -121.457 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.193 local terms energy: -77.455444 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -131.794236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.794236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.794236 (E_RNA) where: Base-Base interactions energy: -57.923 where: short stacking energy: -37.031 Base-Backbone interact. energy: -0.377 local terms energy: -77.606115 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: 6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -92.415570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.415570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.415570 (E_RNA) where: Base-Base interactions energy: -19.075 where: short stacking energy: -17.253 Base-Backbone interact. energy: -0.113 local terms energy: -73.395504 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: 5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -434.417906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.417906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.417906 (E_RNA) where: Base-Base interactions energy: -314.242 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.097 local terms energy: -121.686170 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -348.412647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.412647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.412647 (E_RNA) where: Base-Base interactions energy: -238.072 where: short stacking energy: -98.439 Base-Backbone interact. energy: -0.565 local terms energy: -109.775713 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -25.110 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: 8 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -305.095689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.095689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.095689 (E_RNA) where: Base-Base interactions energy: -203.649 where: short stacking energy: -85.491 Base-Backbone interact. energy: -0.239 local terms energy: -101.207206 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -14.334 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: 3 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -323.987635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.987635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.987635 (E_RNA) where: Base-Base interactions energy: -217.909 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.292 local terms energy: -105.786478 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -266.858299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.858299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.858299 (E_RNA) where: Base-Base interactions energy: -167.231 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.401 local terms energy: -99.226163 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -116.018993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.018993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.018993 (E_RNA) where: Base-Base interactions energy: -37.941 where: short stacking energy: -24.536 Base-Backbone interact. energy: -1.542 local terms energy: -78.318821 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: 2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -189.241225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.241225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.241225 (E_RNA) where: Base-Base interactions energy: -109.195 where: short stacking energy: -56.716 Base-Backbone interact. energy: -0.500 local terms energy: -80.333957 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -106.571966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.571966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.571966 (E_RNA) where: Base-Base interactions energy: -40.261 where: short stacking energy: -34.193 Base-Backbone interact. energy: 1.422 local terms energy: -67.732786 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -16.229 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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -444.489061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.489061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.489061 (E_RNA) where: Base-Base interactions energy: -331.632 where: short stacking energy: -119.227 Base-Backbone interact. energy: -0.175 local terms energy: -112.938247 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -348.454641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.454641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.454641 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -101.618 Base-Backbone interact. energy: 0.663 local terms energy: -121.305096 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -312.425782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.425782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.425782 (E_RNA) where: Base-Base interactions energy: -212.828 where: short stacking energy: -89.970 Base-Backbone interact. energy: 0.357 local terms energy: -99.954927 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -301.750867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.750867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.750867 (E_RNA) where: Base-Base interactions energy: -198.855 where: short stacking energy: -79.815 Base-Backbone interact. energy: -0.842 local terms energy: -102.053631 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -247.558742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.558742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.558742 (E_RNA) where: Base-Base interactions energy: -150.309 where: short stacking energy: -63.907 Base-Backbone interact. energy: -1.183 local terms energy: -96.066327 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -9.279 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: 2 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -126.532352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.532352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.532352 (E_RNA) where: Base-Base interactions energy: -44.266 where: short stacking energy: -38.138 Base-Backbone interact. energy: 1.202 local terms energy: -83.469045 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -193.515105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.515105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.515105 (E_RNA) where: Base-Base interactions energy: -111.110 where: short stacking energy: -57.204 Base-Backbone interact. energy: 0.316 local terms energy: -83.509263 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -88.951720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.951720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.951720 (E_RNA) where: Base-Base interactions energy: -25.393 where: short stacking energy: -25.383 Base-Backbone interact. energy: -0.346 local terms energy: -63.213091 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: 8.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -433.463955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.463955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.463955 (E_RNA) where: Base-Base interactions energy: -326.187 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.202 local terms energy: -107.632281 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -354.110636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.110636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.110636 (E_RNA) where: Base-Base interactions energy: -226.916 where: short stacking energy: -106.825 Base-Backbone interact. energy: -0.102 local terms energy: -127.092836 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -353.553143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.553143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.553143 (E_RNA) where: Base-Base interactions energy: -238.715 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.199 local terms energy: -114.638642 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -254.792285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.792285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.792285 (E_RNA) where: Base-Base interactions energy: -156.011 where: short stacking energy: -68.276 Base-Backbone interact. energy: 0.519 local terms energy: -99.300789 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -301.085908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.085908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.085908 (E_RNA) where: Base-Base interactions energy: -193.782 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.258 local terms energy: -107.046237 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -170.327093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.327093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.327093 (E_RNA) where: Base-Base interactions energy: -98.026 where: short stacking energy: -47.821 Base-Backbone interact. energy: -0.889 local terms energy: -71.411842 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -93.286182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.286182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.286182 (E_RNA) where: Base-Base interactions energy: -24.137 where: short stacking energy: -19.157 Base-Backbone interact. energy: -0.826 local terms energy: -69.937101 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -13.260 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: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -94.484498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.484498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.484498 (E_RNA) where: Base-Base interactions energy: -21.937 where: short stacking energy: -15.083 Base-Backbone interact. energy: 1.178 local terms energy: -73.725747 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: 1.996 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -437.458724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.458724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.458724 (E_RNA) where: Base-Base interactions energy: -320.013 where: short stacking energy: -116.633 Base-Backbone interact. energy: -0.207 local terms energy: -117.440566 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -337.272200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.272200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.272200 (E_RNA) where: Base-Base interactions energy: -216.259 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.017 local terms energy: -120.996890 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -351.674464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.674464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.674464 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -97.779 Base-Backbone interact. energy: -1.504 local terms energy: -108.118610 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -28.349 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: 6 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -260.545774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.545774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.545774 (E_RNA) where: Base-Base interactions energy: -158.871 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.417 local terms energy: -101.257127 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -19.481 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: 230 Temperature: 1.157143 Total energy: -300.402101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.402101 (E_RNA) where: Base-Base interactions energy: -204.033 where: short stacking energy: -84.959 Base-Backbone interact. energy: -0.291 local terms energy: -96.077712 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -12.419 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: 5 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -175.000899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.000899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.000899 (E_RNA) where: Base-Base interactions energy: -91.148 where: short stacking energy: -41.392 Base-Backbone interact. energy: -0.185 local terms energy: -83.667533 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.272 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: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -108.482129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.482129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.482129 (E_RNA) where: Base-Base interactions energy: -34.408 where: short stacking energy: -34.408 Base-Backbone interact. energy: 2.473 local terms energy: -79.461452 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -89.150127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.150127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.150127 (E_RNA) where: Base-Base interactions energy: -30.197 where: short stacking energy: -17.121 Base-Backbone interact. energy: 0.786 local terms energy: -59.963178 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: 11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -435.962413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.962413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.962413 (E_RNA) where: Base-Base interactions energy: -323.687 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.225 local terms energy: -112.050217 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -355.151506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.151506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.151506 (E_RNA) where: Base-Base interactions energy: -239.499 where: short stacking energy: -95.917 Base-Backbone interact. energy: -1.840 local terms energy: -113.811913 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -345.059412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.059412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.059412 (E_RNA) where: Base-Base interactions energy: -230.142 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.103 local terms energy: -114.814014 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -23.635 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: 231 Temperature: 1.092857 Total energy: -318.740130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.740130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.740130 (E_RNA) where: Base-Base interactions energy: -211.217 where: short stacking energy: -93.010 Base-Backbone interact. energy: -1.813 local terms energy: -105.710346 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -254.859130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.859130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.859130 (E_RNA) where: Base-Base interactions energy: -148.263 where: short stacking energy: -65.510 Base-Backbone interact. energy: -0.425 local terms energy: -106.170720 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -16.691 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: 5 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -177.499654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.499654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.499654 (E_RNA) where: Base-Base interactions energy: -94.061 where: short stacking energy: -53.031 Base-Backbone interact. energy: -0.377 local terms energy: -83.061847 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -115.888436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.888436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.888436 (E_RNA) where: Base-Base interactions energy: -40.650 where: short stacking energy: -40.639 Base-Backbone interact. energy: 0.285 local terms energy: -75.522899 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -101.818821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.818821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.818821 (E_RNA) where: Base-Base interactions energy: -24.293 where: short stacking energy: -19.121 Base-Backbone interact. energy: -0.366 local terms energy: -77.159485 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -435.309925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.309925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.309925 (E_RNA) where: Base-Base interactions energy: -320.420 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.053 local terms energy: -115.461836 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -351.070765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.070765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.070765 (E_RNA) where: Base-Base interactions energy: -237.300 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.529 local terms energy: -113.951660 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -327.689414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.689414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.689414 (E_RNA) where: Base-Base interactions energy: -216.808 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.688 local terms energy: -110.193805 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -306.740959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.740959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.740959 (E_RNA) where: Base-Base interactions energy: -199.105 where: short stacking energy: -82.186 Base-Backbone interact. energy: -0.991 local terms energy: -106.644576 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -18.480 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -247.970005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.970005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.970005 (E_RNA) where: Base-Base interactions energy: -154.283 where: short stacking energy: -58.563 Base-Backbone interact. energy: -0.466 local terms energy: -93.220738 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -178.145139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.145139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.145139 (E_RNA) where: Base-Base interactions energy: -97.383 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.414 local terms energy: -80.347938 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: 3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -98.482836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.482836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.482836 (E_RNA) where: Base-Base interactions energy: -36.494 where: short stacking energy: -27.758 Base-Backbone interact. energy: -0.664 local terms energy: -61.324011 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.196 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: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -89.685711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.685711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.685711 (E_RNA) where: Base-Base interactions energy: -28.229 where: short stacking energy: -18.136 Base-Backbone interact. energy: -0.575 local terms energy: -60.882110 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: 8.119 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -428.526722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.526722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.526722 (E_RNA) where: Base-Base interactions energy: -320.317 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.642 local terms energy: -107.629075 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -362.452746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.452746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.452746 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -100.498 Base-Backbone interact. energy: -1.213 local terms energy: -120.890232 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -333.302260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.302260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.302260 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -95.738 Base-Backbone interact. energy: -0.076 local terms energy: -121.174462 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -18.834 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: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -303.701504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.701504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.701504 (E_RNA) where: Base-Base interactions energy: -196.362 where: short stacking energy: -86.374 Base-Backbone interact. energy: -0.646 local terms energy: -106.693922 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -262.872143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.872143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.872143 (E_RNA) where: Base-Base interactions energy: -163.878 where: short stacking energy: -74.233 Base-Backbone interact. energy: -0.129 local terms energy: -98.865405 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -17.750 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: 5 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -203.369012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.369012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.369012 (E_RNA) where: Base-Base interactions energy: -112.615 where: short stacking energy: -68.668 Base-Backbone interact. energy: 0.700 local terms energy: -91.454808 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -112.791879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.791879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.791879 (E_RNA) where: Base-Base interactions energy: -38.580 where: short stacking energy: -36.261 Base-Backbone interact. energy: -1.456 local terms energy: -73.477974 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: 0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -91.138475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.138475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.138475 (E_RNA) where: Base-Base interactions energy: -24.354 where: short stacking energy: -20.788 Base-Backbone interact. energy: -0.324 local terms energy: -66.459867 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -9.584 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -429.310306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.310306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.310306 (E_RNA) where: Base-Base interactions energy: -323.597 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.165 local terms energy: -106.982479 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -356.778811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.778811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.778811 (E_RNA) where: Base-Base interactions energy: -230.877 where: short stacking energy: -91.381 Base-Backbone interact. energy: -1.181 local terms energy: -124.937394 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -357.220203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.220203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.220203 (E_RNA) where: Base-Base interactions energy: -237.100 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.043 local terms energy: -120.077439 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -303.289571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.289571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.289571 (E_RNA) where: Base-Base interactions energy: -201.405 where: short stacking energy: -83.485 Base-Backbone interact. energy: -1.083 local terms energy: -100.802007 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -250.317317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.317317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.317317 (E_RNA) where: Base-Base interactions energy: -156.479 where: short stacking energy: -71.455 Base-Backbone interact. energy: 0.789 local terms energy: -94.627918 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -204.444418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.444418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.444418 (E_RNA) where: Base-Base interactions energy: -98.971 where: short stacking energy: -58.370 Base-Backbone interact. energy: -0.016 local terms energy: -105.487881 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -107.871934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.871934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.871934 (E_RNA) where: Base-Base interactions energy: -30.681 where: short stacking energy: -30.681 Base-Backbone interact. energy: -0.522 local terms energy: -76.668891 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: 4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -99.150855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.150855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.150855 (E_RNA) where: Base-Base interactions energy: -35.110 where: short stacking energy: -26.631 Base-Backbone interact. energy: -0.286 local terms energy: -63.755136 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: 5.367 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -433.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.280788 (E_RNA) where: Base-Base interactions energy: -319.090 where: short stacking energy: -112.336 Base-Backbone interact. energy: -0.831 local terms energy: -114.916959 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -14.732 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: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -353.837098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.837098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.837098 (E_RNA) where: Base-Base interactions energy: -242.334 where: short stacking energy: -99.239 Base-Backbone interact. energy: -1.028 local terms energy: -110.474322 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -348.041129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.041129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.041129 (E_RNA) where: Base-Base interactions energy: -230.083 where: short stacking energy: -98.281 Base-Backbone interact. energy: -0.353 local terms energy: -117.605108 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -314.397465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.397465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397465 (E_RNA) where: Base-Base interactions energy: -216.139 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.949 local terms energy: -97.707961 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -237.178111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.178111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.178111 (E_RNA) where: Base-Base interactions energy: -142.513 where: short stacking energy: -61.229 Base-Backbone interact. energy: -0.770 local terms energy: -93.894737 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -7.885 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: 5 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -196.032491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.032491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.032491 (E_RNA) where: Base-Base interactions energy: -105.140 where: short stacking energy: -62.184 Base-Backbone interact. energy: -0.013 local terms energy: -91.609685 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -106.080974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.080974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.080974 (E_RNA) where: Base-Base interactions energy: -42.599 where: short stacking energy: -22.804 Base-Backbone interact. energy: -0.567 local terms energy: -62.914305 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: 7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -114.829532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.829532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.829532 (E_RNA) where: Base-Base interactions energy: -30.397 where: short stacking energy: -23.252 Base-Backbone interact. energy: -0.567 local terms energy: -83.865759 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -433.608524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.608524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.608524 (E_RNA) where: Base-Base interactions energy: -319.409 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.034 local terms energy: -114.166324 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -23.455 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: 1 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -348.561075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.561075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.561075 (E_RNA) where: Base-Base interactions energy: -237.412 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.591 local terms energy: -110.558133 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -345.986187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.986187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.986187 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.622 local terms energy: -114.928150 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -29.404 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: 236 Temperature: 1.092857 Total energy: -321.043375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.043375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.043375 (E_RNA) where: Base-Base interactions energy: -212.348 where: short stacking energy: -86.067 Base-Backbone interact. energy: -1.106 local terms energy: -107.589013 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.325 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -242.742243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.742243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.742243 (E_RNA) where: Base-Base interactions energy: -154.535 where: short stacking energy: -63.367 Base-Backbone interact. energy: -1.938 local terms energy: -86.268509 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -191.038466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.038466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.038466 (E_RNA) where: Base-Base interactions energy: -113.108 where: short stacking energy: -45.129 Base-Backbone interact. energy: 1.124 local terms energy: -81.363032 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -1.692 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -107.943108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.943108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.943108 (E_RNA) where: Base-Base interactions energy: -33.077 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.318 local terms energy: -74.548194 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: 0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -100.526033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.526033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.526033 (E_RNA) where: Base-Base interactions energy: -31.035 where: short stacking energy: -23.749 Base-Backbone interact. energy: -0.840 local terms energy: -68.650773 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: 7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -436.007054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.007054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.007054 (E_RNA) where: Base-Base interactions energy: -323.974 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.072 local terms energy: -112.339690 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -344.969007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.969007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.969007 (E_RNA) where: Base-Base interactions energy: -234.502 where: short stacking energy: -90.920 Base-Backbone interact. energy: 0.441 local terms energy: -110.907944 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -349.470497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.470497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.470497 (E_RNA) where: Base-Base interactions energy: -224.812 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.057 local terms energy: -124.601092 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -30.797 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: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -305.229920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.229920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.229920 (E_RNA) where: Base-Base interactions energy: -214.227 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.482 local terms energy: -91.353240 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -242.458905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.458905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.458905 (E_RNA) where: Base-Base interactions energy: -141.608 where: short stacking energy: -67.887 Base-Backbone interact. energy: -1.215 local terms energy: -99.738656 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -15.151 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: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -197.608534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.608534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.608534 (E_RNA) where: Base-Base interactions energy: -128.783 where: short stacking energy: -54.286 Base-Backbone interact. energy: 1.551 local terms energy: -70.387474 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -127.172941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.172941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.172941 (E_RNA) where: Base-Base interactions energy: -57.374 where: short stacking energy: -30.530 Base-Backbone interact. energy: -1.356 local terms energy: -68.632101 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -99.149805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.149805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.149805 (E_RNA) where: Base-Base interactions energy: -40.982 where: short stacking energy: -24.823 Base-Backbone interact. energy: -0.951 local terms energy: -57.215978 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: 5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -435.974703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.974703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.974703 (E_RNA) where: Base-Base interactions energy: -325.639 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.081 local terms energy: -110.254605 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -351.537655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.537655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.537655 (E_RNA) where: Base-Base interactions energy: -242.019 where: short stacking energy: -99.686 Base-Backbone interact. energy: 0.031 local terms energy: -109.549637 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -25.286 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: 3 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -338.752431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.752431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.752431 (E_RNA) where: Base-Base interactions energy: -217.489 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.059 local terms energy: -121.204381 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -308.884111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.884111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.884111 (E_RNA) where: Base-Base interactions energy: -206.415 where: short stacking energy: -83.735 Base-Backbone interact. energy: -0.029 local terms energy: -102.439707 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -21.498 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -203.667220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.667220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.667220 (E_RNA) where: Base-Base interactions energy: -123.614 where: short stacking energy: -58.945 Base-Backbone interact. energy: 0.359 local terms energy: -81.754106 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -201.004505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.004505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.004505 (E_RNA) where: Base-Base interactions energy: -122.567 where: short stacking energy: -55.945 Base-Backbone interact. energy: 1.009 local terms energy: -79.445944 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -13.665 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -140.098801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.098801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.098801 (E_RNA) where: Base-Base interactions energy: -69.055 where: short stacking energy: -34.234 Base-Backbone interact. energy: 2.430 local terms energy: -73.473770 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -107.394353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.394353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.394353 (E_RNA) where: Base-Base interactions energy: -64.357 where: short stacking energy: -11.875 Base-Backbone interact. energy: -0.214 local terms energy: -42.822879 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: 12.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -439.091811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.091811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.091811 (E_RNA) where: Base-Base interactions energy: -322.827 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.089 local terms energy: -116.175819 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -348.462847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.462847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.462847 (E_RNA) where: Base-Base interactions energy: -237.784 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.112 local terms energy: -110.567068 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -27.559 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: 239 Temperature: 1.028571 Total energy: -349.271964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.271964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.271964 (E_RNA) where: Base-Base interactions energy: -245.267 where: short stacking energy: -98.278 Base-Backbone interact. energy: 0.038 local terms energy: -104.043102 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -329.209505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.209505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.209505 (E_RNA) where: Base-Base interactions energy: -212.980 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.749 local terms energy: -115.481146 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -224.885132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.885132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.885132 (E_RNA) where: Base-Base interactions energy: -136.998 where: short stacking energy: -75.042 Base-Backbone interact. energy: -0.881 local terms energy: -87.007002 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -198.006899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.006899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.006899 (E_RNA) where: Base-Base interactions energy: -107.351 where: short stacking energy: -49.306 Base-Backbone interact. energy: -0.689 local terms energy: -89.967136 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -124.567873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.567873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.567873 (E_RNA) where: Base-Base interactions energy: -49.483 where: short stacking energy: -31.587 Base-Backbone interact. energy: 2.353 local terms energy: -77.438499 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: 4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -112.834744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.834744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.834744 (E_RNA) where: Base-Base interactions energy: -51.910 where: short stacking energy: -22.638 Base-Backbone interact. energy: 0.198 local terms energy: -61.122610 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: 11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -442.718727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.718727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.718727 (E_RNA) where: Base-Base interactions energy: -326.229 where: short stacking energy: -118.704 Base-Backbone interact. energy: 0.238 local terms energy: -116.727188 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -341.876543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.876543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.876543 (E_RNA) where: Base-Base interactions energy: -225.649 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.216 local terms energy: -116.011462 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.006 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: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -351.487933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.487933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.487933 (E_RNA) where: Base-Base interactions energy: -230.838 where: short stacking energy: -97.143 Base-Backbone interact. energy: -0.627 local terms energy: -120.023571 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -307.248913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.248913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.248913 (E_RNA) where: Base-Base interactions energy: -202.282 where: short stacking energy: -89.409 Base-Backbone interact. energy: -0.291 local terms energy: -104.676176 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -219.146017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.146017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.146017 (E_RNA) where: Base-Base interactions energy: -131.491 where: short stacking energy: -54.954 Base-Backbone interact. energy: 0.175 local terms energy: -87.830069 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -5.774 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: 5 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -206.494379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.494379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.494379 (E_RNA) where: Base-Base interactions energy: -124.896 where: short stacking energy: -52.205 Base-Backbone interact. energy: -0.275 local terms energy: -81.427564 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -92.568199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.568199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.568199 (E_RNA) where: Base-Base interactions energy: -25.277 where: short stacking energy: -13.138 Base-Backbone interact. energy: -1.269 local terms energy: -66.941906 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: 6.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -93.440115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.440115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.440115 (E_RNA) where: Base-Base interactions energy: -32.359 where: short stacking energy: -28.013 Base-Backbone interact. energy: -0.261 local terms energy: -62.513576 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: 7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -444.134248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.134248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.134248 (E_RNA) where: Base-Base interactions energy: -321.570 where: short stacking energy: -113.942 Base-Backbone interact. energy: 0.045 local terms energy: -122.609099 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -352.926485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.926485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.926485 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.775 local terms energy: -119.787444 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -28.047 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: 241 Temperature: 1.028571 Total energy: -338.551842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.551842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.551842 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -97.193 Base-Backbone interact. energy: -0.173 local terms energy: -111.459480 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -307.749841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.749841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.749841 (E_RNA) where: Base-Base interactions energy: -202.004 where: short stacking energy: -90.782 Base-Backbone interact. energy: -1.819 local terms energy: -103.927268 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -231.573830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.573830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.573830 (E_RNA) where: Base-Base interactions energy: -141.333 where: short stacking energy: -59.343 Base-Backbone interact. energy: -1.005 local terms energy: -89.235890 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -114.859566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.859566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.859566 (E_RNA) where: Base-Base interactions energy: -40.934 where: short stacking energy: -39.428 Base-Backbone interact. energy: -0.516 local terms energy: -73.843909 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -188.130527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.130527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.130527 (E_RNA) where: Base-Base interactions energy: -105.248 where: short stacking energy: -44.134 Base-Backbone interact. energy: -0.834 local terms energy: -82.048722 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -118.986786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.986786 (E_RNA) where: Base-Base interactions energy: -41.909 where: short stacking energy: -29.294 Base-Backbone interact. energy: -0.344 local terms energy: -77.231387 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -449.551421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.551421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.551421 (E_RNA) where: Base-Base interactions energy: -329.446 where: short stacking energy: -116.178 Base-Backbone interact. energy: -0.275 local terms energy: -119.829898 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -340.104347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.104347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.104347 (E_RNA) where: Base-Base interactions energy: -227.490 where: short stacking energy: -94.988 Base-Backbone interact. energy: 1.459 local terms energy: -114.072982 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -23.396 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: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -339.096652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.096652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.096652 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -95.827 Base-Backbone interact. energy: -0.496 local terms energy: -114.597664 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -303.210491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.210491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.210491 (E_RNA) where: Base-Base interactions energy: -200.100 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.232 local terms energy: -102.878306 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -13.134 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: 6 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -221.664705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.664705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.664705 (E_RNA) where: Base-Base interactions energy: -116.347 where: short stacking energy: -57.661 Base-Backbone interact. energy: -1.199 local terms energy: -104.118870 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -115.480411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.480411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.480411 (E_RNA) where: Base-Base interactions energy: -55.639 where: short stacking energy: -43.725 Base-Backbone interact. energy: -0.225 local terms energy: -59.616148 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -3.389 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -231.156292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.156292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.156292 (E_RNA) where: Base-Base interactions energy: -143.118 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.220 local terms energy: -87.817833 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -98.351119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.351119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.351119 (E_RNA) where: Base-Base interactions energy: -36.507 where: short stacking energy: -25.573 Base-Backbone interact. energy: 0.943 local terms energy: -63.992893 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: 2.027 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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -442.879632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.879632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.879632 (E_RNA) where: Base-Base interactions energy: -330.357 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.031 local terms energy: -112.491716 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -332.842356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.842356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.842356 (E_RNA) where: Base-Base interactions energy: -218.887 where: short stacking energy: -94.966 Base-Backbone interact. energy: -0.338 local terms energy: -113.617305 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -329.229787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.229787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.229787 (E_RNA) where: Base-Base interactions energy: -224.060 where: short stacking energy: -88.605 Base-Backbone interact. energy: -1.125 local terms energy: -104.059068 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -305.279008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.279008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.279008 (E_RNA) where: Base-Base interactions energy: -203.753 where: short stacking energy: -78.213 Base-Backbone interact. energy: 1.334 local terms energy: -102.860018 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -15.523 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: 243 Temperature: 1.157143 Total energy: -214.653233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.653233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.653233 (E_RNA) where: Base-Base interactions energy: -140.953 where: short stacking energy: -66.567 Base-Backbone interact. energy: 0.163 local terms energy: -73.862911 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -6.354 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: 5 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -229.031494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.031494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.031494 (E_RNA) where: Base-Base interactions energy: -130.746 where: short stacking energy: -65.191 Base-Backbone interact. energy: 0.201 local terms energy: -101.827094 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -110.399483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.399483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.399483 (E_RNA) where: Base-Base interactions energy: -46.204 where: short stacking energy: -39.860 Base-Backbone interact. energy: -0.855 local terms energy: -63.340431 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: 5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -77.631881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.631881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.631881 (E_RNA) where: Base-Base interactions energy: -19.701 where: short stacking energy: -8.378 Base-Backbone interact. energy: -0.674 local terms energy: -59.057953 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: 11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -447.827129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.827129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.827129 (E_RNA) where: Base-Base interactions energy: -326.407 where: short stacking energy: -121.739 Base-Backbone interact. energy: -0.032 local terms energy: -121.388089 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -28.221 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: 3 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -353.725540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.725540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.725540 (E_RNA) where: Base-Base interactions energy: -236.450 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.080 local terms energy: -117.195733 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -324.058832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.058832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.058832 (E_RNA) where: Base-Base interactions energy: -213.739 where: short stacking energy: -100.644 Base-Backbone interact. energy: -0.343 local terms energy: -109.977271 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -318.632373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.632373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.632373 (E_RNA) where: Base-Base interactions energy: -213.161 where: short stacking energy: -90.389 Base-Backbone interact. energy: 0.114 local terms energy: -105.585028 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -228.020529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.020529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.020529 (E_RNA) where: Base-Base interactions energy: -136.716 where: short stacking energy: -57.496 Base-Backbone interact. energy: -0.899 local terms energy: -90.404685 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -208.946600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.946600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.946600 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -64.281 Base-Backbone interact. energy: 2.111 local terms energy: -84.328720 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -106.899441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.899441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.899441 (E_RNA) where: Base-Base interactions energy: -49.968 where: short stacking energy: -26.472 Base-Backbone interact. energy: -0.778 local terms energy: -56.154074 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: 0.702 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -99.011398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.011398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.011398 (E_RNA) where: Base-Base interactions energy: -36.040 where: short stacking energy: -32.014 Base-Backbone interact. energy: 0.769 local terms energy: -63.740907 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: 4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -438.231727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.231727 (E_RNA) where: Base-Base interactions energy: -313.712 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.276 local terms energy: -124.243954 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -28.807 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: 245 Temperature: 0.964286 Total energy: -336.869305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.869305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.869305 (E_RNA) where: Base-Base interactions energy: -225.215 where: short stacking energy: -94.265 Base-Backbone interact. energy: -0.557 local terms energy: -111.626395 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -316.222486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.222486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.222486 (E_RNA) where: Base-Base interactions energy: -217.431 where: short stacking energy: -90.029 Base-Backbone interact. energy: 2.516 local terms energy: -101.308035 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -334.848790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.848790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.848790 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -93.720 Base-Backbone interact. energy: -0.588 local terms energy: -108.157598 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -232.049604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.049604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.049604 (E_RNA) where: Base-Base interactions energy: -142.461 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.521 local terms energy: -89.066949 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -14.137 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -214.325912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.325912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.325912 (E_RNA) where: Base-Base interactions energy: -116.991 where: short stacking energy: -48.716 Base-Backbone interact. energy: 0.127 local terms energy: -97.461942 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -108.984642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.984642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.984642 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -38.021 Base-Backbone interact. energy: 2.461 local terms energy: -70.605765 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: 6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -108.079692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.079692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.079692 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -26.279 Base-Backbone interact. energy: 0.264 local terms energy: -74.361392 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -1.608 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -432.534328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.534328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.534328 (E_RNA) where: Base-Base interactions energy: -314.208 where: short stacking energy: -117.892 Base-Backbone interact. energy: -0.098 local terms energy: -118.674371 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -336.782153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.782153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.782153 (E_RNA) where: Base-Base interactions energy: -221.361 where: short stacking energy: -91.609 Base-Backbone interact. energy: 0.178 local terms energy: -115.840319 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -322.802911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.802911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.802911 (E_RNA) where: Base-Base interactions energy: -221.827 where: short stacking energy: -80.359 Base-Backbone interact. energy: 0.384 local terms energy: -101.448424 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -319.918288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.918288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.918288 (E_RNA) where: Base-Base interactions energy: -211.327 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.320 local terms energy: -108.299304 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -218.991397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.991397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.991397 (E_RNA) where: Base-Base interactions energy: -125.153 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.405 local terms energy: -93.433238 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -8.044 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -207.163803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.163803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.163803 (E_RNA) where: Base-Base interactions energy: -118.782 where: short stacking energy: -46.477 Base-Backbone interact. energy: -1.507 local terms energy: -86.874962 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -3.732 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -84.155304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155304 (E_RNA) where: Base-Base interactions energy: -28.834 where: short stacking energy: -17.336 Base-Backbone interact. energy: -1.324 local terms energy: -53.997761 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: 0.183 tors. eta vs tors. theta energy: 5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -101.583814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.583814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583814 (E_RNA) where: Base-Base interactions energy: -24.724 where: short stacking energy: -21.184 Base-Backbone interact. energy: -1.504 local terms energy: -75.355120 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -440.626423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.626423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.626423 (E_RNA) where: Base-Base interactions energy: -316.843 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.051 local terms energy: -124.021160 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -338.672036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.672036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.672036 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.278 local terms energy: -119.223426 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -325.164752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.164752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.164752 (E_RNA) where: Base-Base interactions energy: -205.968 where: short stacking energy: -93.358 Base-Backbone interact. energy: -1.042 local terms energy: -119.101423 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -331.216564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.216564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.216564 (E_RNA) where: Base-Base interactions energy: -217.467 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.337 local terms energy: -113.657956 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -222.225886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.225886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.225886 (E_RNA) where: Base-Base interactions energy: -132.016 where: short stacking energy: -62.851 Base-Backbone interact. energy: -0.615 local terms energy: -89.595724 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -197.794163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.794163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.794163 (E_RNA) where: Base-Base interactions energy: -115.918 where: short stacking energy: -42.364 Base-Backbone interact. energy: 0.757 local terms energy: -82.632579 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -90.048354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.048354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.048354 (E_RNA) where: Base-Base interactions energy: -33.962 where: short stacking energy: -33.962 Base-Backbone interact. energy: 0.027 local terms energy: -56.112498 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -9.579 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: 1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -111.147488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.147488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.147488 (E_RNA) where: Base-Base interactions energy: -36.959 where: short stacking energy: -31.904 Base-Backbone interact. energy: 0.798 local terms energy: -74.986780 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: 4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -441.768289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.768289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.768289 (E_RNA) where: Base-Base interactions energy: -330.486 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.098 local terms energy: -112.223875 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -342.775638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.775638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.775638 (E_RNA) where: Base-Base interactions energy: -218.630 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.607 local terms energy: -123.538879 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.204 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -321.974564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.974564 (E_RNA) where: Base-Base interactions energy: -214.262 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.366 local terms energy: -107.482005 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -315.952349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.952349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.952349 (E_RNA) where: Base-Base interactions energy: -207.802 where: short stacking energy: -90.231 Base-Backbone interact. energy: 0.950 local terms energy: -109.099983 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -220.527714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.527714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.527714 (E_RNA) where: Base-Base interactions energy: -128.843 where: short stacking energy: -65.938 Base-Backbone interact. energy: -0.237 local terms energy: -93.691789 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -209.111701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.111701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.111701 (E_RNA) where: Base-Base interactions energy: -115.649 where: short stacking energy: -60.291 Base-Backbone interact. energy: 0.533 local terms energy: -93.995090 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -97.126442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.126442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.126442 (E_RNA) where: Base-Base interactions energy: -30.929 where: short stacking energy: -30.929 Base-Backbone interact. energy: 1.502 local terms energy: -67.700081 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.890 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -90.095985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.095985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.095985 (E_RNA) where: Base-Base interactions energy: -22.066 where: short stacking energy: -22.066 Base-Backbone interact. energy: -0.637 local terms energy: -68.165637 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -14.947 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: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -430.210267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.210267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.210267 (E_RNA) where: Base-Base interactions energy: -321.939 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.058 local terms energy: -109.058823 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -344.906751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.906751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.906751 (E_RNA) where: Base-Base interactions energy: -235.313 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.158 local terms energy: -109.435803 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -334.606028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.606028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.606028 (E_RNA) where: Base-Base interactions energy: -214.925 where: short stacking energy: -93.377 Base-Backbone interact. energy: 1.316 local terms energy: -120.996841 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.828 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -323.028567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.028567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.028567 (E_RNA) where: Base-Base interactions energy: -220.691 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.241 local terms energy: -102.119201 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -227.353105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.353105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.353105 (E_RNA) where: Base-Base interactions energy: -135.369 where: short stacking energy: -66.285 Base-Backbone interact. energy: -0.969 local terms energy: -94.184748 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -224.196096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.196096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.196096 (E_RNA) where: Base-Base interactions energy: -124.429 where: short stacking energy: -57.376 Base-Backbone interact. energy: 0.574 local terms energy: -100.340824 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -103.766516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.766516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.766516 (E_RNA) where: Base-Base interactions energy: -39.765 where: short stacking energy: -37.301 Base-Backbone interact. energy: 1.336 local terms energy: -65.337512 where: bonds (distance) C4'-P energy: -6.171 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: 0.010 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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -98.934560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.934560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.934560 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -28.053 Base-Backbone interact. energy: 0.326 local terms energy: -62.357712 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: 9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -431.002644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.002644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.002644 (E_RNA) where: Base-Base interactions energy: -314.815 where: short stacking energy: -114.217 Base-Backbone interact. energy: -0.711 local terms energy: -116.546864 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -354.054940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.054940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.054940 (E_RNA) where: Base-Base interactions energy: -224.968 where: short stacking energy: -101.293 Base-Backbone interact. energy: 0.045 local terms energy: -129.132455 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -331.802335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.802335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.802335 (E_RNA) where: Base-Base interactions energy: -217.860 where: short stacking energy: -92.150 Base-Backbone interact. energy: 0.019 local terms energy: -113.962106 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -26.585 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: 8 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -285.880113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.880113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.880113 (E_RNA) where: Base-Base interactions energy: -185.638 where: short stacking energy: -82.109 Base-Backbone interact. energy: -0.850 local terms energy: -99.391672 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -12.318 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: 5 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -240.719640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.719640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.719640 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -74.078 Base-Backbone interact. energy: 0.510 local terms energy: -89.676978 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -214.497610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.497610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.497610 (E_RNA) where: Base-Base interactions energy: -127.224 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.279 local terms energy: -86.993741 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -96.551385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.551385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.551385 (E_RNA) where: Base-Base interactions energy: -18.672 where: short stacking energy: -18.608 Base-Backbone interact. energy: -1.247 local terms energy: -76.991964 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: 2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -109.099911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.099911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.099911 (E_RNA) where: Base-Base interactions energy: -31.909 where: short stacking energy: -25.802 Base-Backbone interact. energy: 0.310 local terms energy: -77.500504 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: 3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -423.344636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.344636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.344636 (E_RNA) where: Base-Base interactions energy: -309.078 where: short stacking energy: -105.960 Base-Backbone interact. energy: -0.088 local terms energy: -114.573483 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -357.259974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.259974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.259974 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -105.187 Base-Backbone interact. energy: -0.005 local terms energy: -118.930926 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -326.294003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.294003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.294003 (E_RNA) where: Base-Base interactions energy: -210.207 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.110 local terms energy: -115.976890 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -237.690735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.690735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.690735 (E_RNA) where: Base-Base interactions energy: -141.786 where: short stacking energy: -70.801 Base-Backbone interact. energy: -1.705 local terms energy: -94.199378 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -294.069560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.069560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.069560 (E_RNA) where: Base-Base interactions energy: -191.925 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.534 local terms energy: -101.610035 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -205.286017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.286017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.286017 (E_RNA) where: Base-Base interactions energy: -128.707 where: short stacking energy: -55.949 Base-Backbone interact. energy: 0.248 local terms energy: -76.826574 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -11.399 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -92.872951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.872951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.872951 (E_RNA) where: Base-Base interactions energy: -30.277 where: short stacking energy: -27.539 Base-Backbone interact. energy: -0.385 local terms energy: -62.211279 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: 8.675 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -109.880180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.880180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.880180 (E_RNA) where: Base-Base interactions energy: -44.712 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.751 local terms energy: -64.417470 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -443.544643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.544643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.544643 (E_RNA) where: Base-Base interactions energy: -328.040 where: short stacking energy: -121.150 Base-Backbone interact. energy: -0.053 local terms energy: -115.451914 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -362.315547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.315547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.315547 (E_RNA) where: Base-Base interactions energy: -235.353 where: short stacking energy: -108.347 Base-Backbone interact. energy: -0.001 local terms energy: -126.961641 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -335.079234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.079234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.079234 (E_RNA) where: Base-Base interactions energy: -214.530 where: short stacking energy: -93.012 Base-Backbone interact. energy: -1.627 local terms energy: -118.922226 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -238.885522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.885522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.885522 (E_RNA) where: Base-Base interactions energy: -144.850 where: short stacking energy: -71.597 Base-Backbone interact. energy: -0.416 local terms energy: -93.619256 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -302.243060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.243060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.243060 (E_RNA) where: Base-Base interactions energy: -198.904 where: short stacking energy: -87.472 Base-Backbone interact. energy: -0.561 local terms energy: -102.777514 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -207.811593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.811593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.811593 (E_RNA) where: Base-Base interactions energy: -115.655 where: short stacking energy: -58.775 Base-Backbone interact. energy: 0.551 local terms energy: -92.707919 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -109.469489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.469489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.469489 (E_RNA) where: Base-Base interactions energy: -54.267 where: short stacking energy: -43.840 Base-Backbone interact. energy: 0.391 local terms energy: -55.593501 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -0.734 tors. eta vs tors. theta energy: 1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -96.333937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.333937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.333937 (E_RNA) where: Base-Base interactions energy: -27.405 where: short stacking energy: -20.006 Base-Backbone interact. energy: -0.607 local terms energy: -68.321451 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: 8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -433.409986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.409986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.409986 (E_RNA) where: Base-Base interactions energy: -318.043 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.172 local terms energy: -115.194690 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -365.421302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.421302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.421302 (E_RNA) where: Base-Base interactions energy: -241.333 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.030 local terms energy: -124.058237 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -331.810009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.810009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.810009 (E_RNA) where: Base-Base interactions energy: -213.668 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.472 local terms energy: -117.670284 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -304.902161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.902161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.902161 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -92.588 Base-Backbone interact. energy: 2.131 local terms energy: -109.017729 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -238.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.638079 (E_RNA) where: Base-Base interactions energy: -138.000 where: short stacking energy: -69.087 Base-Backbone interact. energy: -0.795 local terms energy: -99.842755 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -204.649924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.649924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.649924 (E_RNA) where: Base-Base interactions energy: -123.111 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.452 local terms energy: -81.897876 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -115.798753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.798753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.798753 (E_RNA) where: Base-Base interactions energy: -44.029 where: short stacking energy: -31.724 Base-Backbone interact. energy: 1.944 local terms energy: -73.713621 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: 5.228 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -93.651387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.651387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.651387 (E_RNA) where: Base-Base interactions energy: -29.415 where: short stacking energy: -31.115 Base-Backbone interact. energy: 0.119 local terms energy: -64.508484 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: 1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -434.845961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.845961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.845961 (E_RNA) where: Base-Base interactions energy: -322.824 where: short stacking energy: -116.530 Base-Backbone interact. energy: -0.282 local terms energy: -113.549477 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -354.637351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.637351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.637351 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.020 local terms energy: -114.587666 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -27.677 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: 8 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -316.582931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.582931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.582931 (E_RNA) where: Base-Base interactions energy: -214.300 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.362 local terms energy: -101.920721 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -311.109656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.109656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.109656 (E_RNA) where: Base-Base interactions energy: -206.722 where: short stacking energy: -80.137 Base-Backbone interact. energy: -0.300 local terms energy: -104.088242 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -18.905 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -209.196851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.196851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.196851 (E_RNA) where: Base-Base interactions energy: -117.955 where: short stacking energy: -57.657 Base-Backbone interact. energy: -1.075 local terms energy: -90.166423 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -200.716520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.716520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.716520 (E_RNA) where: Base-Base interactions energy: -109.846 where: short stacking energy: -52.945 Base-Backbone interact. energy: -0.157 local terms energy: -90.713878 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -126.627600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.627600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.627600 (E_RNA) where: Base-Base interactions energy: -40.457 where: short stacking energy: -40.457 Base-Backbone interact. energy: 1.303 local terms energy: -88.331899 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -102.664319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.664319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.664319 (E_RNA) where: Base-Base interactions energy: -38.900 where: short stacking energy: -18.775 Base-Backbone interact. energy: -0.459 local terms energy: -63.345070 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: 3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -434.315283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.315283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.315283 (E_RNA) where: Base-Base interactions energy: -317.519 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.006 local terms energy: -117.791535 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -361.156969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.156969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.156969 (E_RNA) where: Base-Base interactions energy: -237.146 where: short stacking energy: -108.430 Base-Backbone interact. energy: -0.188 local terms energy: -123.823526 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -326.555087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.555087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.555087 (E_RNA) where: Base-Base interactions energy: -210.977 where: short stacking energy: -87.908 Base-Backbone interact. energy: -0.432 local terms energy: -115.146161 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -18.891 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -304.455706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.455706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.455706 (E_RNA) where: Base-Base interactions energy: -206.580 where: short stacking energy: -84.638 Base-Backbone interact. energy: 2.559 local terms energy: -100.434167 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -210.554070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.554070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.554070 (E_RNA) where: Base-Base interactions energy: -122.416 where: short stacking energy: -53.027 Base-Backbone interact. energy: -0.384 local terms energy: -87.793692 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -207.002819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.002819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.002819 (E_RNA) where: Base-Base interactions energy: -118.066 where: short stacking energy: -58.603 Base-Backbone interact. energy: 0.006 local terms energy: -88.943189 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -118.232306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232306 (E_RNA) where: Base-Base interactions energy: -43.029 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.267 local terms energy: -76.407669 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -91.726548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.726548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.726548 (E_RNA) where: Base-Base interactions energy: -17.157 where: short stacking energy: -12.365 Base-Backbone interact. energy: -0.849 local terms energy: -74.103172 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: 6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -446.058501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.058501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.058501 (E_RNA) where: Base-Base interactions energy: -323.857 where: short stacking energy: -113.973 Base-Backbone interact. energy: 0.189 local terms energy: -122.395551 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -345.700739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.700739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.700739 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -105.081 Base-Backbone interact. energy: -0.140 local terms energy: -109.715926 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -332.112896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.112896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.112896 (E_RNA) where: Base-Base interactions energy: -216.509 where: short stacking energy: -92.162 Base-Backbone interact. energy: -0.300 local terms energy: -115.304499 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -24.724 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: 1 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -310.661761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.661761 (E_RNA) where: Base-Base interactions energy: -200.418 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.994 local terms energy: -109.249862 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -23.559 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: 256 Temperature: 1.157143 Total energy: -228.718031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.718031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.718031 (E_RNA) where: Base-Base interactions energy: -139.024 where: short stacking energy: -76.397 Base-Backbone interact. energy: 1.958 local terms energy: -92.763754 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -182.702761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.702761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.702761 (E_RNA) where: Base-Base interactions energy: -103.762 where: short stacking energy: -43.686 Base-Backbone interact. energy: -0.292 local terms energy: -78.647997 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -7.559 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -110.791693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.791693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.791693 (E_RNA) where: Base-Base interactions energy: -35.061 where: short stacking energy: -29.585 Base-Backbone interact. energy: -0.314 local terms energy: -75.823988 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -93.416891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.416891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.416891 (E_RNA) where: Base-Base interactions energy: -38.376 where: short stacking energy: -30.774 Base-Backbone interact. energy: 0.636 local terms energy: -55.676847 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: 8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -430.154018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.154018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.154018 (E_RNA) where: Base-Base interactions energy: -304.724 where: short stacking energy: -112.715 Base-Backbone interact. energy: -0.004 local terms energy: -125.425877 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -360.681645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.681645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.681645 (E_RNA) where: Base-Base interactions energy: -244.729 where: short stacking energy: -118.790 Base-Backbone interact. energy: -0.073 local terms energy: -115.879547 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -340.951307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.951307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.951307 (E_RNA) where: Base-Base interactions energy: -224.409 where: short stacking energy: -88.783 Base-Backbone interact. energy: -0.681 local terms energy: -116.229181 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -286.606384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.606384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.606384 (E_RNA) where: Base-Base interactions energy: -200.213 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.392 local terms energy: -86.669364 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -244.989847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.989847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.989847 (E_RNA) where: Base-Base interactions energy: -135.446 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.317 local terms energy: -109.264749 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.346 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: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -173.313521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.313521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.313521 (E_RNA) where: Base-Base interactions energy: -93.853 where: short stacking energy: -34.928 Base-Backbone interact. energy: 0.697 local terms energy: -80.157221 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: 1.764 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: 7 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -110.866562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.866562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.866562 (E_RNA) where: Base-Base interactions energy: -43.269 where: short stacking energy: -31.951 Base-Backbone interact. energy: -0.519 local terms energy: -67.079111 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: 1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -93.545035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.545035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.545035 (E_RNA) where: Base-Base interactions energy: -33.392 where: short stacking energy: -31.013 Base-Backbone interact. energy: -0.090 local terms energy: -60.062764 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 1.776 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -440.573596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.573596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.573596 (E_RNA) where: Base-Base interactions energy: -321.411 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.101 local terms energy: -119.612554 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -374.434080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.434080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.434080 (E_RNA) where: Base-Base interactions energy: -244.525 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.151 local terms energy: -129.758251 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -30.167 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: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -340.381248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.381248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.381248 (E_RNA) where: Base-Base interactions energy: -229.318 where: short stacking energy: -94.876 Base-Backbone interact. energy: 1.239 local terms energy: -113.459552 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -26.983 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -300.061000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.061000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.061000 (E_RNA) where: Base-Base interactions energy: -200.482 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.049 local terms energy: -99.530446 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -228.630805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.630805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.630805 (E_RNA) where: Base-Base interactions energy: -131.999 where: short stacking energy: -58.922 Base-Backbone interact. energy: 0.002 local terms energy: -96.634075 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -172.171230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.171230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.171230 (E_RNA) where: Base-Base interactions energy: -95.025 where: short stacking energy: -44.541 Base-Backbone interact. energy: -0.238 local terms energy: -77.225421 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -122.907614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.907614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.907614 (E_RNA) where: Base-Base interactions energy: -39.457 where: short stacking energy: -37.392 Base-Backbone interact. energy: -1.238 local terms energy: -82.212007 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -104.034198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.034198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.034198 (E_RNA) where: Base-Base interactions energy: -32.496 where: short stacking energy: -27.319 Base-Backbone interact. energy: 0.336 local terms energy: -71.875149 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: 6.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -449.596203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.596203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.596203 (E_RNA) where: Base-Base interactions energy: -324.792 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.082 local terms energy: -124.721916 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -360.201008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.201008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.201008 (E_RNA) where: Base-Base interactions energy: -241.556 where: short stacking energy: -105.181 Base-Backbone interact. energy: -0.701 local terms energy: -118.393383 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -349.184295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.184295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.184295 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -108.545 Base-Backbone interact. energy: 1.146 local terms energy: -115.177068 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -304.000404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.000404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.000404 (E_RNA) where: Base-Base interactions energy: -205.485 where: short stacking energy: -83.722 Base-Backbone interact. energy: -0.356 local terms energy: -98.159410 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -210.708288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.708288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.708288 (E_RNA) where: Base-Base interactions energy: -116.047 where: short stacking energy: -53.998 Base-Backbone interact. energy: 0.147 local terms energy: -95.253701 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -128.118757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.118757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.118757 (E_RNA) where: Base-Base interactions energy: -47.944 where: short stacking energy: -44.339 Base-Backbone interact. energy: -0.766 local terms energy: -79.409123 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -165.454449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.454449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.454449 (E_RNA) where: Base-Base interactions energy: -83.572 where: short stacking energy: -42.905 Base-Backbone interact. energy: -0.489 local terms energy: -83.156516 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -88.897716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.897716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.897716 (E_RNA) where: Base-Base interactions energy: -32.059 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.894 local terms energy: -55.944580 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: 9.834 tors. eta vs tors. theta energy: 1.966 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: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -443.259406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.259406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.259406 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.073 local terms energy: -121.269482 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -28.383 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: 8 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -373.470601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.470601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.470601 (E_RNA) where: Base-Base interactions energy: -251.927 where: short stacking energy: -112.743 Base-Backbone interact. energy: -0.813 local terms energy: -120.730324 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -345.973334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.973334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.973334 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.320 local terms energy: -106.730911 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -287.944979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.944979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.944979 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.502 local terms energy: -86.839767 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -208.293858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.293858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.293858 (E_RNA) where: Base-Base interactions energy: -119.890 where: short stacking energy: -51.613 Base-Backbone interact. energy: 0.387 local terms energy: -88.791202 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -109.414430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.414430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.414430 (E_RNA) where: Base-Base interactions energy: -43.793 where: short stacking energy: -28.570 Base-Backbone interact. energy: 1.445 local terms energy: -67.066189 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: 6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -178.055501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.055501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.055501 (E_RNA) where: Base-Base interactions energy: -97.953 where: short stacking energy: -47.647 Base-Backbone interact. energy: -0.135 local terms energy: -83.857963 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -105.812969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.812969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.812969 (E_RNA) where: Base-Base interactions energy: -45.281 where: short stacking energy: -41.689 Base-Backbone interact. energy: -0.115 local terms energy: -60.416449 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: 8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -450.989555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.989555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.989555 (E_RNA) where: Base-Base interactions energy: -331.011 where: short stacking energy: -116.656 Base-Backbone interact. energy: -0.117 local terms energy: -119.861448 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -26.558 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: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -375.732786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.732786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732786 (E_RNA) where: Base-Base interactions energy: -250.156 where: short stacking energy: -106.073 Base-Backbone interact. energy: -0.410 local terms energy: -125.167283 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -333.405389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.405389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.405389 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -94.041 Base-Backbone interact. energy: -0.146 local terms energy: -114.281340 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -297.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.774041 (E_RNA) where: Base-Base interactions energy: -203.965 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.500 local terms energy: -93.308846 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -215.019994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.019994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.019994 (E_RNA) where: Base-Base interactions energy: -123.493 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.413 local terms energy: -91.113656 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -191.054251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.054251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.054251 (E_RNA) where: Base-Base interactions energy: -121.036 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.231 local terms energy: -69.787594 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -92.298106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.298106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.298106 (E_RNA) where: Base-Base interactions energy: -25.840 where: short stacking energy: -10.552 Base-Backbone interact. energy: -0.787 local terms energy: -65.670990 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: 6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -109.280025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.280025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.280025 (E_RNA) where: Base-Base interactions energy: -41.718 where: short stacking energy: -39.214 Base-Backbone interact. energy: -1.592 local terms energy: -66.507662 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -440.124243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.124243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.124243 (E_RNA) where: Base-Base interactions energy: -328.071 where: short stacking energy: -119.588 Base-Backbone interact. energy: -0.101 local terms energy: -112.361266 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -368.729125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.729125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.729125 (E_RNA) where: Base-Base interactions energy: -243.806 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.558 local terms energy: -124.365661 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -31.076 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: 262 Temperature: 1.028571 Total energy: -330.689217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.689217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.689217 (E_RNA) where: Base-Base interactions energy: -219.995 where: short stacking energy: -94.494 Base-Backbone interact. energy: -1.813 local terms energy: -108.880912 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -297.357373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.357373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.357373 (E_RNA) where: Base-Base interactions energy: -211.866 where: short stacking energy: -72.864 Base-Backbone interact. energy: -0.409 local terms energy: -85.082548 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -235.093193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.093193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.093193 (E_RNA) where: Base-Base interactions energy: -135.893 where: short stacking energy: -69.387 Base-Backbone interact. energy: 0.247 local terms energy: -99.446687 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -14.140 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: 5 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -178.616355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.616355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.616355 (E_RNA) where: Base-Base interactions energy: -105.279 where: short stacking energy: -56.245 Base-Backbone interact. energy: -0.226 local terms energy: -73.775815 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -92.905649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.905649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.905649 (E_RNA) where: Base-Base interactions energy: -24.466 where: short stacking energy: -10.897 Base-Backbone interact. energy: -1.046 local terms energy: -67.569574 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: 9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -99.322723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.322723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.322723 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -26.959 Base-Backbone interact. energy: -0.475 local terms energy: -62.920458 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: 5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -440.366919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.366919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.366919 (E_RNA) where: Base-Base interactions energy: -328.163 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.035 local terms energy: -112.177517 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -332.572209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.572209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.572209 (E_RNA) where: Base-Base interactions energy: -225.824 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.057 local terms energy: -106.691009 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -356.043279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.043279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.043279 (E_RNA) where: Base-Base interactions energy: -231.252 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.419 local terms energy: -124.372050 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -33.359 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: 1 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -303.035460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.035460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.035460 (E_RNA) where: Base-Base interactions energy: -207.021 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.189 local terms energy: -95.825474 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -209.523590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.523590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.523590 (E_RNA) where: Base-Base interactions energy: -120.534 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.180 local terms energy: -88.809408 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -161.366157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.366157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.366157 (E_RNA) where: Base-Base interactions energy: -86.214 where: short stacking energy: -36.891 Base-Backbone interact. energy: -0.777 local terms energy: -76.402273 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -121.292212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.292212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.292212 (E_RNA) where: Base-Base interactions energy: -46.400 where: short stacking energy: -33.144 Base-Backbone interact. energy: -0.267 local terms energy: -75.204869 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -17.345 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: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -93.354240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.354240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.354240 (E_RNA) where: Base-Base interactions energy: -33.981 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.307 local terms energy: -59.167847 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: 2.157 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: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -441.392851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.392851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.392851 (E_RNA) where: Base-Base interactions energy: -312.004 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.019 local terms energy: -129.370231 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -325.345196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.345196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.345196 (E_RNA) where: Base-Base interactions energy: -226.152 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.409 local terms energy: -98.784186 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -307.152002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.152002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.152002 (E_RNA) where: Base-Base interactions energy: -211.097 where: short stacking energy: -85.486 Base-Backbone interact. energy: -1.260 local terms energy: -94.794930 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -12.997 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: 264 Temperature: 1.092857 Total energy: -322.512508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.512508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.512508 (E_RNA) where: Base-Base interactions energy: -217.719 where: short stacking energy: -95.961 Base-Backbone interact. energy: -0.902 local terms energy: -103.891364 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -175.320937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.320937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.320937 (E_RNA) where: Base-Base interactions energy: -99.239 where: short stacking energy: -49.925 Base-Backbone interact. energy: 1.469 local terms energy: -77.550502 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -16.031 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -206.614555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.614555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.614555 (E_RNA) where: Base-Base interactions energy: -121.079 where: short stacking energy: -60.293 Base-Backbone interact. energy: 1.811 local terms energy: -87.346116 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -8.004 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: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -106.142618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.142618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.142618 (E_RNA) where: Base-Base interactions energy: -40.913 where: short stacking energy: -33.189 Base-Backbone interact. energy: -0.614 local terms energy: -64.616516 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -98.507837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.507837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.507837 (E_RNA) where: Base-Base interactions energy: -32.411 where: short stacking energy: -27.418 Base-Backbone interact. energy: -0.866 local terms energy: -66.935410 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: 8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -440.278606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.278606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.278606 (E_RNA) where: Base-Base interactions energy: -317.137 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.016 local terms energy: -123.124718 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -29.292 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: 1 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -320.534954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.534954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.534954 (E_RNA) where: Base-Base interactions energy: -216.912 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.222 local terms energy: -103.595560 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -331.056887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.056887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.056887 (E_RNA) where: Base-Base interactions energy: -222.876 where: short stacking energy: -97.274 Base-Backbone interact. energy: -0.395 local terms energy: -107.785376 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -363.824669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.824669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.824669 (E_RNA) where: Base-Base interactions energy: -248.835 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.149 local terms energy: -114.840351 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -187.246465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.246465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.246465 (E_RNA) where: Base-Base interactions energy: -110.212 where: short stacking energy: -48.687 Base-Backbone interact. energy: -0.782 local terms energy: -76.251939 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -1.232 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: 6 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -202.632227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.632227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.632227 (E_RNA) where: Base-Base interactions energy: -122.476 where: short stacking energy: -54.360 Base-Backbone interact. energy: -0.800 local terms energy: -79.356283 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -4.764 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: 7 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -117.824015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.824015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.824015 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -32.750 Base-Backbone interact. energy: -0.464 local terms energy: -81.050799 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -13.079 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -108.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.508125 (E_RNA) where: Base-Base interactions energy: -37.721 where: short stacking energy: -28.674 Base-Backbone interact. energy: 0.130 local terms energy: -70.954446 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: 2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -435.965499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.965499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.965499 (E_RNA) where: Base-Base interactions energy: -316.484 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.101 local terms energy: -119.646657 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -323.083152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.083152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.083152 (E_RNA) where: Base-Base interactions energy: -224.235 where: short stacking energy: -91.114 Base-Backbone interact. energy: -0.020 local terms energy: -98.828821 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -17.241 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -367.036319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.036319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.036319 (E_RNA) where: Base-Base interactions energy: -249.684 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.550 local terms energy: -116.802798 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -327.329530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.329530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.329530 (E_RNA) where: Base-Base interactions energy: -216.575 where: short stacking energy: -92.490 Base-Backbone interact. energy: -0.217 local terms energy: -110.538352 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -24.393 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: 5 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -193.664930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.664930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.664930 (E_RNA) where: Base-Base interactions energy: -115.268 where: short stacking energy: -48.744 Base-Backbone interact. energy: -2.012 local terms energy: -76.385054 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -4.019 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: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -219.247521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.247521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.247521 (E_RNA) where: Base-Base interactions energy: -126.556 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.856 local terms energy: -91.835283 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -12.877 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: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -111.341588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.341588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.341588 (E_RNA) where: Base-Base interactions energy: -50.720 where: short stacking energy: -25.949 Base-Backbone interact. energy: -0.293 local terms energy: -60.328999 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: 9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -109.724799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.724799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.724799 (E_RNA) where: Base-Base interactions energy: -31.188 where: short stacking energy: -26.645 Base-Backbone interact. energy: -1.577 local terms energy: -76.960025 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -438.185234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.185234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.185234 (E_RNA) where: Base-Base interactions energy: -313.758 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.639 local terms energy: -124.075513 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -373.207166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.207166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.207166 (E_RNA) where: Base-Base interactions energy: -250.306 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.089 local terms energy: -122.812687 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -32.589 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: 267 Temperature: 1.028571 Total energy: -319.130599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.130599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.130599 (E_RNA) where: Base-Base interactions energy: -219.297 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.979 local terms energy: -98.854462 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -15.990 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: 3 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -305.434916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.434916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.434916 (E_RNA) where: Base-Base interactions energy: -195.050 where: short stacking energy: -81.847 Base-Backbone interact. energy: -0.152 local terms energy: -110.233283 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -19.782 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -201.221823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.221823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.221823 (E_RNA) where: Base-Base interactions energy: -122.363 where: short stacking energy: -54.083 Base-Backbone interact. energy: -0.654 local terms energy: -78.225142 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -16.515 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: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -216.979119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.979119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.979119 (E_RNA) where: Base-Base interactions energy: -130.074 where: short stacking energy: -59.371 Base-Backbone interact. energy: -0.172 local terms energy: -86.732880 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -11.813 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -112.601325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.601325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.601325 (E_RNA) where: Base-Base interactions energy: -40.034 where: short stacking energy: -29.913 Base-Backbone interact. energy: -0.641 local terms energy: -71.926858 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: 5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -100.488786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.488786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.488786 (E_RNA) where: Base-Base interactions energy: -29.688 where: short stacking energy: -23.469 Base-Backbone interact. energy: -0.972 local terms energy: -73.225175 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -438.336198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.336198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.336198 (E_RNA) where: Base-Base interactions energy: -316.924 where: short stacking energy: -116.309 Base-Backbone interact. energy: -0.098 local terms energy: -121.547542 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -378.237149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.237149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.237149 (E_RNA) where: Base-Base interactions energy: -255.431 where: short stacking energy: -113.448 Base-Backbone interact. energy: 0.407 local terms energy: -123.213637 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -302.304227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.304227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.304227 (E_RNA) where: Base-Base interactions energy: -207.743 where: short stacking energy: -82.776 Base-Backbone interact. energy: -1.213 local terms energy: -93.348622 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -326.348776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.348776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.348776 (E_RNA) where: Base-Base interactions energy: -218.477 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.405 local terms energy: -107.467058 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -23.220 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: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -226.254487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.254487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.254487 (E_RNA) where: Base-Base interactions energy: -132.819 where: short stacking energy: -61.913 Base-Backbone interact. energy: -0.568 local terms energy: -92.867521 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -6.956 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: 5 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -217.372856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.372856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.372856 (E_RNA) where: Base-Base interactions energy: -135.905 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.133 local terms energy: -81.419804 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -113.221861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.221861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.221861 (E_RNA) where: Base-Base interactions energy: -33.932 where: short stacking energy: -19.416 Base-Backbone interact. energy: -0.240 local terms energy: -79.899279 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: 2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -88.354836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.354836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.354836 (E_RNA) where: Base-Base interactions energy: -17.167 where: short stacking energy: -8.860 Base-Backbone interact. energy: -1.155 local terms energy: -70.723857 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: 8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -444.082564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.082564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.082564 (E_RNA) where: Base-Base interactions energy: -330.208 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.025 local terms energy: -114.052258 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -361.402515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.402515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.402515 (E_RNA) where: Base-Base interactions energy: -240.103 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.079 local terms energy: -121.220395 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -28.197 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: 1 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -295.741763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.741763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.741763 (E_RNA) where: Base-Base interactions energy: -191.265 where: short stacking energy: -86.353 Base-Backbone interact. energy: -0.283 local terms energy: -104.193998 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -17.860 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: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -331.612733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.612733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.612733 (E_RNA) where: Base-Base interactions energy: -225.464 where: short stacking energy: -87.281 Base-Backbone interact. energy: -0.429 local terms energy: -105.720316 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -227.054963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.054963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.054963 (E_RNA) where: Base-Base interactions energy: -135.908 where: short stacking energy: -67.865 Base-Backbone interact. energy: 0.341 local terms energy: -91.487936 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -7.692 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: 5 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -210.842829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.842829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.842829 (E_RNA) where: Base-Base interactions energy: -121.956 where: short stacking energy: -56.557 Base-Backbone interact. energy: -0.414 local terms energy: -88.472594 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -105.465502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.465502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.465502 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -35.543 Base-Backbone interact. energy: -0.473 local terms energy: -66.761439 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -96.014780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.014780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.014780 (E_RNA) where: Base-Base interactions energy: -25.676 where: short stacking energy: -24.980 Base-Backbone interact. energy: -0.551 local terms energy: -72.890851 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -434.121755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.121755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.121755 (E_RNA) where: Base-Base interactions energy: -319.136 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.433 local terms energy: -114.552372 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -357.556680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.556680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.556680 (E_RNA) where: Base-Base interactions energy: -235.956 where: short stacking energy: -99.002 Base-Backbone interact. energy: -0.249 local terms energy: -121.351178 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -338.113400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.113400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.113400 (E_RNA) where: Base-Base interactions energy: -239.630 where: short stacking energy: -99.276 Base-Backbone interact. energy: 0.130 local terms energy: -98.613724 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -281.234200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.234200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.234200 (E_RNA) where: Base-Base interactions energy: -193.012 where: short stacking energy: -76.404 Base-Backbone interact. energy: -0.286 local terms energy: -87.936429 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -9.527 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: 5 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -239.809062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.809062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.809062 (E_RNA) where: Base-Base interactions energy: -146.773 where: short stacking energy: -56.968 Base-Backbone interact. energy: -0.148 local terms energy: -92.888612 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -13.468 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: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -203.592334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.592334 (E_RNA) where: Base-Base interactions energy: -132.438 where: short stacking energy: -71.766 Base-Backbone interact. energy: -0.192 local terms energy: -70.962365 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -6.568 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: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -113.545177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.545177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.545177 (E_RNA) where: Base-Base interactions energy: -34.735 where: short stacking energy: -34.735 Base-Backbone interact. energy: 0.741 local terms energy: -79.550731 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -9.005 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -88.313966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.313966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.313966 (E_RNA) where: Base-Base interactions energy: -32.524 where: short stacking energy: -19.850 Base-Backbone interact. energy: -0.722 local terms energy: -55.068289 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -6.457 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: 2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -441.004497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.004497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.004497 (E_RNA) where: Base-Base interactions energy: -321.487 where: short stacking energy: -115.423 Base-Backbone interact. energy: -0.786 local terms energy: -118.814034 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -358.051475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.051475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.051475 (E_RNA) where: Base-Base interactions energy: -243.393 where: short stacking energy: -102.031 Base-Backbone interact. energy: -0.325 local terms energy: -114.333992 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -355.562451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.562451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.562451 (E_RNA) where: Base-Base interactions energy: -248.022 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.173 local terms energy: -107.367518 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -296.281319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.281319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.281319 (E_RNA) where: Base-Base interactions energy: -193.669 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.057 local terms energy: -102.556258 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -220.693733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693733 (E_RNA) where: Base-Base interactions energy: -137.830 where: short stacking energy: -58.281 Base-Backbone interact. energy: -0.584 local terms energy: -82.279839 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -187.796961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.796961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.796961 (E_RNA) where: Base-Base interactions energy: -109.419 where: short stacking energy: -50.790 Base-Backbone interact. energy: -0.646 local terms energy: -77.732153 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -135.088815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.088815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.088815 (E_RNA) where: Base-Base interactions energy: -56.327 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.532 local terms energy: -78.230011 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -10.912 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -99.149344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.149344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.149344 (E_RNA) where: Base-Base interactions energy: -33.444 where: short stacking energy: -12.092 Base-Backbone interact. energy: 0.147 local terms energy: -65.852335 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -435.233065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.233065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.233065 (E_RNA) where: Base-Base interactions energy: -312.668 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.106 local terms energy: -122.458821 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -30.462 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -366.515990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.515990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.515990 (E_RNA) where: Base-Base interactions energy: -247.471 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.419 local terms energy: -118.625413 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -32.351 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: 272 Temperature: 1.028571 Total energy: -344.438961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.438961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.438961 (E_RNA) where: Base-Base interactions energy: -232.187 where: short stacking energy: -101.567 Base-Backbone interact. energy: -0.106 local terms energy: -112.146249 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -316.117258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.117258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.117258 (E_RNA) where: Base-Base interactions energy: -204.345 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.188 local terms energy: -111.584332 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -23.721 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: 6 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -215.645773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.645773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.645773 (E_RNA) where: Base-Base interactions energy: -126.365 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.204 local terms energy: -89.077623 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -233.688330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.688330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.688330 (E_RNA) where: Base-Base interactions energy: -150.835 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.925 local terms energy: -81.928243 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -5.923 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: 7 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -105.582848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.582848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.582848 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -36.325 Base-Backbone interact. energy: -0.206 local terms energy: -68.264909 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: 2.702 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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -97.153378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.153378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.153378 (E_RNA) where: Base-Base interactions energy: -34.714 where: short stacking energy: -28.142 Base-Backbone interact. energy: -0.486 local terms energy: -62.335158 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: 9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -443.839174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.839174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.839174 (E_RNA) where: Base-Base interactions energy: -326.518 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.032 local terms energy: -117.857170 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -361.874369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.874369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.874369 (E_RNA) where: Base-Base interactions energy: -244.218 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.227 local terms energy: -117.428592 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -344.646296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.646296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.646296 (E_RNA) where: Base-Base interactions energy: -238.348 where: short stacking energy: -99.341 Base-Backbone interact. energy: -0.249 local terms energy: -106.049101 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -291.468076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.468076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.468076 (E_RNA) where: Base-Base interactions energy: -188.009 where: short stacking energy: -76.139 Base-Backbone interact. energy: -0.440 local terms energy: -103.019619 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -14.751 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: 6 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -208.499452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.499452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.499452 (E_RNA) where: Base-Base interactions energy: -127.880 where: short stacking energy: -53.935 Base-Backbone interact. energy: -0.182 local terms energy: -80.437353 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -11.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -218.722587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.722587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.722587 (E_RNA) where: Base-Base interactions energy: -143.646 where: short stacking energy: -47.511 Base-Backbone interact. energy: -0.860 local terms energy: -74.216698 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -98.808424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.808424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.808424 (E_RNA) where: Base-Base interactions energy: -28.983 where: short stacking energy: -28.983 Base-Backbone interact. energy: -0.386 local terms energy: -69.785533 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: 2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -92.558740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.558740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.558740 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -25.393 Base-Backbone interact. energy: -1.110 local terms energy: -49.072287 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: 4.813 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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -437.273325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.273325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.273325 (E_RNA) where: Base-Base interactions energy: -325.145 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.070 local terms energy: -112.858820 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -14.904 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: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -358.535556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.535556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.535556 (E_RNA) where: Base-Base interactions energy: -241.785 where: short stacking energy: -99.886 Base-Backbone interact. energy: -0.384 local terms energy: -116.366639 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -29.096 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: 274 Temperature: 1.028571 Total energy: -350.814982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.814982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.814982 (E_RNA) where: Base-Base interactions energy: -242.732 where: short stacking energy: -98.365 Base-Backbone interact. energy: -0.435 local terms energy: -107.647665 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -12.408 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -295.002203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.002203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.002203 (E_RNA) where: Base-Base interactions energy: -189.993 where: short stacking energy: -81.248 Base-Backbone interact. energy: -1.056 local terms energy: -103.953634 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -229.064737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.064737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.064737 (E_RNA) where: Base-Base interactions energy: -136.214 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.373 local terms energy: -93.508351 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -222.059591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.059591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.059591 (E_RNA) where: Base-Base interactions energy: -123.782 where: short stacking energy: -64.540 Base-Backbone interact. energy: -0.317 local terms energy: -98.574789 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -100.907345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.907345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.907345 (E_RNA) where: Base-Base interactions energy: -32.694 where: short stacking energy: -22.385 Base-Backbone interact. energy: -0.472 local terms energy: -67.741381 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: 12.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -100.728414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.728414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.728414 (E_RNA) where: Base-Base interactions energy: -32.941 where: short stacking energy: -32.941 Base-Backbone interact. energy: -0.317 local terms energy: -67.543603 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: 4.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -446.739737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.739737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.739737 (E_RNA) where: Base-Base interactions energy: -323.188 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.079 local terms energy: -124.565940 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.739 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: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -353.461905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.461905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.461905 (E_RNA) where: Base-Base interactions energy: -235.765 where: short stacking energy: -94.641 Base-Backbone interact. energy: -1.169 local terms energy: -116.528650 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -27.005 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: 8 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -341.986354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.986354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.986354 (E_RNA) where: Base-Base interactions energy: -225.789 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.082 local terms energy: -116.114763 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -284.147605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.147605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.147605 (E_RNA) where: Base-Base interactions energy: -197.160 where: short stacking energy: -61.727 Base-Backbone interact. energy: 0.134 local terms energy: -87.121244 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -193.044227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.044227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.044227 (E_RNA) where: Base-Base interactions energy: -105.481 where: short stacking energy: -55.509 Base-Backbone interact. energy: -0.690 local terms energy: -86.873102 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -228.413515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.413515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.413515 (E_RNA) where: Base-Base interactions energy: -125.961 where: short stacking energy: -56.030 Base-Backbone interact. energy: -0.379 local terms energy: -102.344790 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -123.166548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.166548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.166548 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -45.046 Base-Backbone interact. energy: 3.696 local terms energy: -75.540138 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: 0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -119.090825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.090825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.090825 (E_RNA) where: Base-Base interactions energy: -40.575 where: short stacking energy: -27.397 Base-Backbone interact. energy: 2.529 local terms energy: -81.044778 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: 0.952 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -438.447013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.447013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.447013 (E_RNA) where: Base-Base interactions energy: -330.351 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.419 local terms energy: -108.032136 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -368.889345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.889345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.889345 (E_RNA) where: Base-Base interactions energy: -247.467 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.124 local terms energy: -121.298529 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -342.688741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.688741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.688741 (E_RNA) where: Base-Base interactions energy: -233.618 where: short stacking energy: -93.227 Base-Backbone interact. energy: -0.067 local terms energy: -109.004314 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -26.282 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: 1 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -287.055881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.055881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.055881 (E_RNA) where: Base-Base interactions energy: -199.435 where: short stacking energy: -73.034 Base-Backbone interact. energy: -0.056 local terms energy: -87.564626 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -246.077225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.077225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.077225 (E_RNA) where: Base-Base interactions energy: -159.595 where: short stacking energy: -85.163 Base-Backbone interact. energy: -0.336 local terms energy: -86.620625 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -183.177286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.177286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.177286 (E_RNA) where: Base-Base interactions energy: -107.407 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.414 local terms energy: -75.356220 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -6.205 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: 2 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -98.679230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.679230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.679230 (E_RNA) where: Base-Base interactions energy: -33.439 where: short stacking energy: -29.325 Base-Backbone interact. energy: 4.727 local terms energy: -71.194228 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -98.695793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.695793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.695793 (E_RNA) where: Base-Base interactions energy: -27.251 where: short stacking energy: -17.191 Base-Backbone interact. energy: -0.591 local terms energy: -70.854096 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: 6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -446.394916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.394916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.394916 (E_RNA) where: Base-Base interactions energy: -324.138 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.179 local terms energy: -122.125983 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -374.374237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.374237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.374237 (E_RNA) where: Base-Base interactions energy: -257.309 where: short stacking energy: -104.902 Base-Backbone interact. energy: 0.856 local terms energy: -117.921513 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -365.194384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.194384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.194384 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -104.658 Base-Backbone interact. energy: -0.377 local terms energy: -116.780429 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -298.663331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.663331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.663331 (E_RNA) where: Base-Base interactions energy: -192.096 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.336 local terms energy: -106.231379 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -228.137750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.137750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.137750 (E_RNA) where: Base-Base interactions energy: -141.063 where: short stacking energy: -76.907 Base-Backbone interact. energy: 0.093 local terms energy: -87.167696 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -19.619 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -180.658636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.658636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.658636 (E_RNA) where: Base-Base interactions energy: -90.733 where: short stacking energy: -51.404 Base-Backbone interact. energy: -0.153 local terms energy: -89.771973 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -7.529 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: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -101.721865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.721865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.721865 (E_RNA) where: Base-Base interactions energy: -39.298 where: short stacking energy: -34.359 Base-Backbone interact. energy: -0.904 local terms energy: -61.520271 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -100.977241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.977241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.977241 (E_RNA) where: Base-Base interactions energy: -39.241 where: short stacking energy: -19.190 Base-Backbone interact. energy: -0.527 local terms energy: -61.562184 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: 11.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -452.810457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.810457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.810457 (E_RNA) where: Base-Base interactions energy: -327.599 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.090 local terms energy: -125.273847 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -366.853899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.853899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.853899 (E_RNA) where: Base-Base interactions energy: -245.956 where: short stacking energy: -116.033 Base-Backbone interact. energy: -0.108 local terms energy: -120.789472 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -29.808 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: 8 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -340.928080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.928080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.928080 (E_RNA) where: Base-Base interactions energy: -229.952 where: short stacking energy: -89.078 Base-Backbone interact. energy: 0.288 local terms energy: -111.263769 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -22.349 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: 1 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -300.815356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.815356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.815356 (E_RNA) where: Base-Base interactions energy: -203.445 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.636 local terms energy: -96.734064 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -256.136379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.136379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.136379 (E_RNA) where: Base-Base interactions energy: -155.319 where: short stacking energy: -74.889 Base-Backbone interact. energy: -0.234 local terms energy: -100.584208 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -167.604207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.604207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.604207 (E_RNA) where: Base-Base interactions energy: -82.337 where: short stacking energy: -44.568 Base-Backbone interact. energy: -0.242 local terms energy: -85.025626 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -120.810347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.810347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.810347 (E_RNA) where: Base-Base interactions energy: -46.111 where: short stacking energy: -37.258 Base-Backbone interact. energy: 0.149 local terms energy: -74.849180 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: 1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -92.794940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.794940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.794940 (E_RNA) where: Base-Base interactions energy: -32.440 where: short stacking energy: -21.052 Base-Backbone interact. energy: -1.545 local terms energy: -58.809745 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: 9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -440.679482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.679482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.679482 (E_RNA) where: Base-Base interactions energy: -325.167 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.069 local terms energy: -116.229299 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -13.909 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: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -372.166950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.166950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.166950 (E_RNA) where: Base-Base interactions energy: -253.491 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.036 local terms energy: -118.639872 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -27.145 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: 8 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -357.508425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.508425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.508425 (E_RNA) where: Base-Base interactions energy: -240.226 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.337 local terms energy: -116.945661 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -27.085 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: 5 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -268.735521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.735521 (E_RNA) where: Base-Base interactions energy: -157.895 where: short stacking energy: -76.493 Base-Backbone interact. energy: -0.053 local terms energy: -110.787783 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -254.117060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.117060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.117060 (E_RNA) where: Base-Base interactions energy: -174.929 where: short stacking energy: -63.999 Base-Backbone interact. energy: -0.663 local terms energy: -79.316858 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -173.605902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.605902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.605902 (E_RNA) where: Base-Base interactions energy: -97.525 where: short stacking energy: -39.765 Base-Backbone interact. energy: 0.480 local terms energy: -76.734883 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -102.686324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.686324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.686324 (E_RNA) where: Base-Base interactions energy: -28.586 where: short stacking energy: -26.954 Base-Backbone interact. energy: -0.245 local terms energy: -73.855295 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -114.865197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.865197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.865197 (E_RNA) where: Base-Base interactions energy: -48.230 where: short stacking energy: -20.131 Base-Backbone interact. energy: -0.454 local terms energy: -66.181267 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 12.176 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -445.301396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.301396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.301396 (E_RNA) where: Base-Base interactions energy: -321.291 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.054 local terms energy: -125.148400 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -359.897250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.897250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.897250 (E_RNA) where: Base-Base interactions energy: -245.141 where: short stacking energy: -110.095 Base-Backbone interact. energy: -0.039 local terms energy: -114.717680 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -337.092739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.092739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.092739 (E_RNA) where: Base-Base interactions energy: -227.119 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.165 local terms energy: -109.809321 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -259.392861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.392861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.392861 (E_RNA) where: Base-Base interactions energy: -158.615 where: short stacking energy: -66.558 Base-Backbone interact. energy: -0.948 local terms energy: -99.829772 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -264.482255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.482255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.482255 (E_RNA) where: Base-Base interactions energy: -168.385 where: short stacking energy: -61.595 Base-Backbone interact. energy: 1.323 local terms energy: -99.726561 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -159.966554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.966554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.966554 (E_RNA) where: Base-Base interactions energy: -77.496 where: short stacking energy: -39.191 Base-Backbone interact. energy: -0.288 local terms energy: -82.182635 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -139.438322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.438322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.438322 (E_RNA) where: Base-Base interactions energy: -62.352 where: short stacking energy: -36.678 Base-Backbone interact. energy: -0.583 local terms energy: -76.503192 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -104.495476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.495476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.495476 (E_RNA) where: Base-Base interactions energy: -33.146 where: short stacking energy: -32.191 Base-Backbone interact. energy: 0.019 local terms energy: -71.367981 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -447.572179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.572179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.572179 (E_RNA) where: Base-Base interactions energy: -325.070 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.103 local terms energy: -122.398936 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -353.065017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.065017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.065017 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.317 local terms energy: -112.179944 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -26.185 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: 3 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -341.302199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.302199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.302199 (E_RNA) where: Base-Base interactions energy: -227.631 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.081 local terms energy: -113.590742 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -26.175 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: 1 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -271.325461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.325461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.325461 (E_RNA) where: Base-Base interactions energy: -169.638 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.955 local terms energy: -100.780027 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -259.840354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.840354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.840354 (E_RNA) where: Base-Base interactions energy: -162.920 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.331 local terms energy: -96.589440 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -16.760 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: 2 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -141.778736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.778736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.778736 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.719 local terms energy: -73.243363 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: 1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -145.110606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.110606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.110606 (E_RNA) where: Base-Base interactions energy: -65.665 where: short stacking energy: -31.458 Base-Backbone interact. energy: -0.667 local terms energy: -79.564168 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -117.160698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.160698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.160698 (E_RNA) where: Base-Base interactions energy: -51.214 where: short stacking energy: -51.034 Base-Backbone interact. energy: -0.218 local terms energy: -65.727894 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -14.813 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -446.792839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.792839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.792839 (E_RNA) where: Base-Base interactions energy: -319.810 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.110 local terms energy: -127.063098 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -360.257236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.257236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.257236 (E_RNA) where: Base-Base interactions energy: -237.649 where: short stacking energy: -99.900 Base-Backbone interact. energy: -0.569 local terms energy: -122.039883 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -343.610634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.610634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.610634 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -100.767 Base-Backbone interact. energy: -0.121 local terms energy: -113.603570 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -292.188722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.188722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.188722 (E_RNA) where: Base-Base interactions energy: -198.163 where: short stacking energy: -78.733 Base-Backbone interact. energy: -0.994 local terms energy: -93.186917 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -249.811910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.811910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.811910 (E_RNA) where: Base-Base interactions energy: -158.902 where: short stacking energy: -78.746 Base-Backbone interact. energy: 0.743 local terms energy: -91.653047 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -164.741193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.741193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.741193 (E_RNA) where: Base-Base interactions energy: -91.121 where: short stacking energy: -56.189 Base-Backbone interact. energy: -1.783 local terms energy: -71.837557 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -146.641762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.641762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.641762 (E_RNA) where: Base-Base interactions energy: -66.989 where: short stacking energy: -38.649 Base-Backbone interact. energy: -0.314 local terms energy: -81.234101 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -2.313 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -100.719012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.719012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.719012 (E_RNA) where: Base-Base interactions energy: -32.848 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.348 local terms energy: -67.566260 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -442.301970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.301970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.301970 (E_RNA) where: Base-Base interactions energy: -321.841 where: short stacking energy: -120.801 Base-Backbone interact. energy: -0.132 local terms energy: -120.686607 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -352.006779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.006779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.006779 (E_RNA) where: Base-Base interactions energy: -237.708 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.173 local terms energy: -114.125801 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -347.787046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.787046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.787046 (E_RNA) where: Base-Base interactions energy: -229.501 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.643 local terms energy: -117.642722 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -27.257 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: 1 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -290.417799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.417799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.417799 (E_RNA) where: Base-Base interactions energy: -190.479 where: short stacking energy: -72.192 Base-Backbone interact. energy: -1.276 local terms energy: -98.663267 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -254.550320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.550320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.550320 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.564 local terms energy: -91.703104 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -13.733 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: 2 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -167.261004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.261004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.261004 (E_RNA) where: Base-Base interactions energy: -92.389 where: short stacking energy: -34.306 Base-Backbone interact. energy: -0.521 local terms energy: -74.351177 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: 3.853 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: 6 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -150.748363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.748363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.748363 (E_RNA) where: Base-Base interactions energy: -74.600 where: short stacking energy: -43.989 Base-Backbone interact. energy: -0.458 local terms energy: -75.890788 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -97.962636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.962636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.962636 (E_RNA) where: Base-Base interactions energy: -32.499 where: short stacking energy: -19.923 Base-Backbone interact. energy: -0.516 local terms energy: -66.135384 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: 4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -426.265794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.265794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.265794 (E_RNA) where: Base-Base interactions energy: -303.321 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.072 local terms energy: -123.109676 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.226 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: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -362.793996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.793996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.793996 (E_RNA) where: Base-Base interactions energy: -243.964 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.036 local terms energy: -118.794124 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -344.371885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.371885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.371885 (E_RNA) where: Base-Base interactions energy: -225.028 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.313 local terms energy: -119.030637 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -265.051583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.051583 (E_RNA) where: Base-Base interactions energy: -172.495 where: short stacking energy: -60.886 Base-Backbone interact. energy: -2.009 local terms energy: -90.563430 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -240.867234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.867234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.867234 (E_RNA) where: Base-Base interactions energy: -147.799 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.588 local terms energy: -92.479753 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -11.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -152.066579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.066579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.066579 (E_RNA) where: Base-Base interactions energy: -81.290 where: short stacking energy: -40.691 Base-Backbone interact. energy: 0.501 local terms energy: -71.529127 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -11.633 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: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -116.887951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.887951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.887951 (E_RNA) where: Base-Base interactions energy: -50.674 where: short stacking energy: -38.736 Base-Backbone interact. energy: -0.559 local terms energy: -65.655141 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -125.607809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.607809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.607809 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -26.452 Base-Backbone interact. energy: 2.499 local terms energy: -77.217699 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -427.715056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.715056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.715056 (E_RNA) where: Base-Base interactions energy: -311.298 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.678 local terms energy: -116.692187 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -373.687719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.687719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.687719 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.051 local terms energy: -114.520208 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -361.280474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.280474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.280474 (E_RNA) where: Base-Base interactions energy: -238.404 where: short stacking energy: -107.220 Base-Backbone interact. energy: -2.355 local terms energy: -120.521794 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -261.219924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.219924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.219924 (E_RNA) where: Base-Base interactions energy: -161.360 where: short stacking energy: -61.124 Base-Backbone interact. energy: -2.030 local terms energy: -100.152501 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -231.249527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.249527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.249527 (E_RNA) where: Base-Base interactions energy: -130.310 where: short stacking energy: -64.991 Base-Backbone interact. energy: -2.910 local terms energy: -98.028682 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -16.194 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: 7 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -117.659169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.659169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.659169 (E_RNA) where: Base-Base interactions energy: -43.261 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.175 local terms energy: -74.222796 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: 0.725 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: 2 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -141.028043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.028043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.028043 (E_RNA) where: Base-Base interactions energy: -71.341 where: short stacking energy: -40.174 Base-Backbone interact. energy: 0.931 local terms energy: -70.990567 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -9.787 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: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -117.201893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.201893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.201893 (E_RNA) where: Base-Base interactions energy: -52.414 where: short stacking energy: -29.563 Base-Backbone interact. energy: -0.235 local terms energy: -64.552967 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -386.238143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.238143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.238143 (E_RNA) where: Base-Base interactions energy: -255.172 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.298 local terms energy: -130.768697 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -417.227718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.227718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.227718 (E_RNA) where: Base-Base interactions energy: -307.381 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.103 local terms energy: -109.743519 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -25.698 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: 8 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -362.979574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.979574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.979574 (E_RNA) where: Base-Base interactions energy: -245.737 where: short stacking energy: -106.542 Base-Backbone interact. energy: -0.379 local terms energy: -116.863304 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -260.426426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.426426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.426426 (E_RNA) where: Base-Base interactions energy: -166.193 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.586 local terms energy: -93.647504 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -235.479672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.479672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.479672 (E_RNA) where: Base-Base interactions energy: -142.067 where: short stacking energy: -56.569 Base-Backbone interact. energy: 0.577 local terms energy: -93.990103 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -12.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -127.909796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.909796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.909796 (E_RNA) where: Base-Base interactions energy: -64.787 where: short stacking energy: -41.958 Base-Backbone interact. energy: -0.872 local terms energy: -62.250172 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -12.879 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -138.272966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.272966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.272966 (E_RNA) where: Base-Base interactions energy: -67.860 where: short stacking energy: -53.109 Base-Backbone interact. energy: -0.145 local terms energy: -72.322811 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -143.956195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.956195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.956195 (E_RNA) where: Base-Base interactions energy: -63.879 where: short stacking energy: -41.190 Base-Backbone interact. energy: 0.231 local terms energy: -80.308484 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -387.582574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.582574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.582574 (E_RNA) where: Base-Base interactions energy: -259.206 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.101 local terms energy: -128.275858 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -21.174 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -408.918274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.918274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.918274 (E_RNA) where: Base-Base interactions energy: -300.438 where: short stacking energy: -107.833 Base-Backbone interact. energy: -0.052 local terms energy: -108.898329 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -348.989072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.989072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.989072 (E_RNA) where: Base-Base interactions energy: -242.875 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.490 local terms energy: -105.624188 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -27.239 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: 1 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -290.424677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.424677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.424677 (E_RNA) where: Base-Base interactions energy: -193.061 where: short stacking energy: -83.009 Base-Backbone interact. energy: 1.276 local terms energy: -98.640075 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -216.388049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.388049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.388049 (E_RNA) where: Base-Base interactions energy: -124.320 where: short stacking energy: -54.104 Base-Backbone interact. energy: -0.394 local terms energy: -91.673548 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -8.676 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: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -114.489703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.489703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.489703 (E_RNA) where: Base-Base interactions energy: -45.700 where: short stacking energy: -42.506 Base-Backbone interact. energy: 2.445 local terms energy: -71.608524 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -13.451 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: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -117.942007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.942007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.942007 (E_RNA) where: Base-Base interactions energy: -54.130 where: short stacking energy: -31.804 Base-Backbone interact. energy: -0.605 local terms energy: -63.206834 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: 11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -131.849578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.849578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.849578 (E_RNA) where: Base-Base interactions energy: -57.616 where: short stacking energy: -35.012 Base-Backbone interact. energy: -0.491 local terms energy: -74.107691 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: 4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -428.739402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.739402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.739402 (E_RNA) where: Base-Base interactions energy: -308.669 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.209 local terms energy: -119.861296 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -26.567 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: 3 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -387.958773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.958773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.958773 (E_RNA) where: Base-Base interactions energy: -256.686 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.054 local terms energy: -131.218578 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.684 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -339.826773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.826773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.826773 (E_RNA) where: Base-Base interactions energy: -239.823 where: short stacking energy: -98.583 Base-Backbone interact. energy: -0.155 local terms energy: -99.848304 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -279.988983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.988983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.988983 (E_RNA) where: Base-Base interactions energy: -190.178 where: short stacking energy: -80.756 Base-Backbone interact. energy: -0.884 local terms energy: -89.294641 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -224.554386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.554386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.554386 (E_RNA) where: Base-Base interactions energy: -133.974 where: short stacking energy: -59.609 Base-Backbone interact. energy: 1.073 local terms energy: -91.653849 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -18.581 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: 6 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -120.134526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.134526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.134526 (E_RNA) where: Base-Base interactions energy: -39.867 where: short stacking energy: -36.278 Base-Backbone interact. energy: -0.417 local terms energy: -79.850578 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -157.880978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.880978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.880978 (E_RNA) where: Base-Base interactions energy: -79.538 where: short stacking energy: -41.581 Base-Backbone interact. energy: -0.572 local terms energy: -77.770320 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: 1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -125.606705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.606705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.606705 (E_RNA) where: Base-Base interactions energy: -56.825 where: short stacking energy: -32.360 Base-Backbone interact. energy: -0.161 local terms energy: -72.172787 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: 5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -424.402913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.402913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.402913 (E_RNA) where: Base-Base interactions energy: -309.025 where: short stacking energy: -110.353 Base-Backbone interact. energy: -0.127 local terms energy: -115.277191 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -385.134922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.134922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.134922 (E_RNA) where: Base-Base interactions energy: -258.008 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.498 local terms energy: -126.628541 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -368.677488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.677488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.677488 (E_RNA) where: Base-Base interactions energy: -244.180 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.315 local terms energy: -124.182498 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -17.971 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: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -282.182761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.182761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.182761 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -76.337 Base-Backbone interact. energy: -0.529 local terms energy: -87.741344 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -236.568655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.568655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.568655 (E_RNA) where: Base-Base interactions energy: -134.639 where: short stacking energy: -63.198 Base-Backbone interact. energy: -0.720 local terms energy: -101.209942 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -152.516552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.516552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.516552 (E_RNA) where: Base-Base interactions energy: -78.646 where: short stacking energy: -30.037 Base-Backbone interact. energy: -0.639 local terms energy: -73.231254 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: 8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -112.046347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.046347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.046347 (E_RNA) where: Base-Base interactions energy: -38.648 where: short stacking energy: -34.235 Base-Backbone interact. energy: 3.576 local terms energy: -76.974193 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: 6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -113.607356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.607356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.607356 (E_RNA) where: Base-Base interactions energy: -60.127 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.322 local terms energy: -55.254488 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -2.753 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -429.173374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.173374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.173374 (E_RNA) where: Base-Base interactions energy: -311.343 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.106 local terms energy: -117.959706 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -385.597890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.597890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.597890 (E_RNA) where: Base-Base interactions energy: -262.151 where: short stacking energy: -122.141 Base-Backbone interact. energy: -0.323 local terms energy: -123.123350 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -354.041147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.041147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.041147 (E_RNA) where: Base-Base interactions energy: -231.798 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.510 local terms energy: -121.732634 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -288.297310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.297310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.297310 (E_RNA) where: Base-Base interactions energy: -196.325 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.460 local terms energy: -94.913122 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -234.322337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.322337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.322337 (E_RNA) where: Base-Base interactions energy: -146.040 where: short stacking energy: -62.682 Base-Backbone interact. energy: -0.335 local terms energy: -87.946902 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -164.870794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.870794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.870794 (E_RNA) where: Base-Base interactions energy: -94.344 where: short stacking energy: -50.761 Base-Backbone interact. energy: 1.789 local terms energy: -72.315406 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -153.030812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.030812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.030812 (E_RNA) where: Base-Base interactions energy: -79.910 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.490 local terms energy: -72.630853 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -110.435654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.435654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.435654 (E_RNA) where: Base-Base interactions energy: -44.118 where: short stacking energy: -28.405 Base-Backbone interact. energy: -0.681 local terms energy: -65.636966 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: 1.449 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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -421.957889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.957889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.957889 (E_RNA) where: Base-Base interactions energy: -303.477 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.048 local terms energy: -119.045810 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -360.374706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.374706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.374706 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.101 local terms energy: -107.513155 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -358.645492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.645492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.645492 (E_RNA) where: Base-Base interactions energy: -239.610 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.940 local terms energy: -118.096147 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -25.742 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: 1 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -291.954464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.954464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.954464 (E_RNA) where: Base-Base interactions energy: -213.590 where: short stacking energy: -73.341 Base-Backbone interact. energy: 1.505 local terms energy: -81.983282 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -218.184312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.184312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.184312 (E_RNA) where: Base-Base interactions energy: -129.066 where: short stacking energy: -56.545 Base-Backbone interact. energy: -0.052 local terms energy: -89.066976 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -13.039 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: 7 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -155.754383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.754383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.754383 (E_RNA) where: Base-Base interactions energy: -83.017 where: short stacking energy: -40.270 Base-Backbone interact. energy: -0.004 local terms energy: -72.733771 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: 1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -138.693806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.693806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.693806 (E_RNA) where: Base-Base interactions energy: -54.572 where: short stacking energy: -30.493 Base-Backbone interact. energy: -0.427 local terms energy: -83.694806 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -97.225676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.225676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.225676 (E_RNA) where: Base-Base interactions energy: -30.772 where: short stacking energy: -25.102 Base-Backbone interact. energy: 0.665 local terms energy: -67.118612 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: 4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -434.603145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.603145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.603145 (E_RNA) where: Base-Base interactions energy: -316.776 where: short stacking energy: -111.637 Base-Backbone interact. energy: -0.172 local terms energy: -117.702358 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -371.397624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.397624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.397624 (E_RNA) where: Base-Base interactions energy: -251.701 where: short stacking energy: -101.209 Base-Backbone interact. energy: -0.054 local terms energy: -119.642903 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -27.449 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: 8 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -350.937282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.937282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.937282 (E_RNA) where: Base-Base interactions energy: -234.811 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.878 local terms energy: -115.248764 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -27.626 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -301.259422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.259422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.259422 (E_RNA) where: Base-Base interactions energy: -200.698 where: short stacking energy: -76.054 Base-Backbone interact. energy: -0.231 local terms energy: -100.330432 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -224.825066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.825066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.825066 (E_RNA) where: Base-Base interactions energy: -124.190 where: short stacking energy: -58.832 Base-Backbone interact. energy: -0.296 local terms energy: -100.338967 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -13.334 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: 292 Temperature: 1.221429 Total energy: -170.097878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.097878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.097878 (E_RNA) where: Base-Base interactions energy: -86.962 where: short stacking energy: -42.103 Base-Backbone interact. energy: -0.989 local terms energy: -82.219055 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: 3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -98.310943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.310943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.310943 (E_RNA) where: Base-Base interactions energy: -28.371 where: short stacking energy: -19.876 Base-Backbone interact. energy: 1.812 local terms energy: -71.752129 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: 6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -124.955683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.955683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.955683 (E_RNA) where: Base-Base interactions energy: -58.727 where: short stacking energy: -50.983 Base-Backbone interact. energy: -1.956 local terms energy: -67.111261 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -433.533152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.533152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.533152 (E_RNA) where: Base-Base interactions energy: -317.158 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.120 local terms energy: -116.324199 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -375.858933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.858933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.858933 (E_RNA) where: Base-Base interactions energy: -262.460 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.109 local terms energy: -113.289935 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -26.226 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -346.402084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.402084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.402084 (E_RNA) where: Base-Base interactions energy: -233.973 where: short stacking energy: -97.655 Base-Backbone interact. energy: 0.135 local terms energy: -112.564776 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -302.109983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.109983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.109983 (E_RNA) where: Base-Base interactions energy: -201.395 where: short stacking energy: -76.533 Base-Backbone interact. energy: -0.247 local terms energy: -100.467550 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -218.947797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.947797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.947797 (E_RNA) where: Base-Base interactions energy: -139.527 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.271 local terms energy: -82.763784 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -165.853936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.853936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.853936 (E_RNA) where: Base-Base interactions energy: -84.290 where: short stacking energy: -51.307 Base-Backbone interact. energy: -1.946 local terms energy: -79.618672 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -107.147387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.147387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.147387 (E_RNA) where: Base-Base interactions energy: -40.680 where: short stacking energy: -31.867 Base-Backbone interact. energy: 0.927 local terms energy: -67.394834 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -2.943 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -92.132925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.132925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.132925 (E_RNA) where: Base-Base interactions energy: -25.900 where: short stacking energy: -17.028 Base-Backbone interact. energy: 0.445 local terms energy: -66.677698 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -430.755680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.755680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.755680 (E_RNA) where: Base-Base interactions energy: -307.505 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.149 local terms energy: -124.926831 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -368.393088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.393088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.393088 (E_RNA) where: Base-Base interactions energy: -255.850 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.557 local terms energy: -111.986359 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -24.573 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: 8 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -361.303583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.303583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.303583 (E_RNA) where: Base-Base interactions energy: -241.147 where: short stacking energy: -99.077 Base-Backbone interact. energy: -0.009 local terms energy: -120.147510 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -28.204 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: 294 Temperature: 1.092857 Total energy: -290.470378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.470378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.470378 (E_RNA) where: Base-Base interactions energy: -191.404 where: short stacking energy: -68.570 Base-Backbone interact. energy: 1.187 local terms energy: -100.253591 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -219.799134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.799134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.799134 (E_RNA) where: Base-Base interactions energy: -132.153 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.876 local terms energy: -86.769870 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -14.107 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: 7 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -146.266457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.266457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.266457 (E_RNA) where: Base-Base interactions energy: -68.537 where: short stacking energy: -38.236 Base-Backbone interact. energy: -0.503 local terms energy: -77.225691 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -96.480713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.480713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.480713 (E_RNA) where: Base-Base interactions energy: -36.271 where: short stacking energy: -34.425 Base-Backbone interact. energy: -0.310 local terms energy: -60.602557 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: 6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -109.602343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.602343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.602343 (E_RNA) where: Base-Base interactions energy: -40.373 where: short stacking energy: -28.467 Base-Backbone interact. energy: -0.308 local terms energy: -69.812357 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: 3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -430.719550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.719550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.719550 (E_RNA) where: Base-Base interactions energy: -305.254 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.140 local terms energy: -125.325135 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -363.099963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.099963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.099963 (E_RNA) where: Base-Base interactions energy: -257.395 where: short stacking energy: -102.407 Base-Backbone interact. energy: 0.628 local terms energy: -106.387327 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -20.432 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: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -373.095692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.095692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.095692 (E_RNA) where: Base-Base interactions energy: -258.144 where: short stacking energy: -107.574 Base-Backbone interact. energy: -1.507 local terms energy: -113.444984 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -298.735201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.735201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.735201 (E_RNA) where: Base-Base interactions energy: -204.250 where: short stacking energy: -82.832 Base-Backbone interact. energy: 0.017 local terms energy: -94.501565 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -209.439899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.439899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.439899 (E_RNA) where: Base-Base interactions energy: -125.982 where: short stacking energy: -49.999 Base-Backbone interact. energy: -0.185 local terms energy: -83.273416 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -17.172 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -193.066164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.066164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.066164 (E_RNA) where: Base-Base interactions energy: -110.392 where: short stacking energy: -46.201 Base-Backbone interact. energy: -0.666 local terms energy: -82.007757 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: 2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -114.076464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.076464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.076464 (E_RNA) where: Base-Base interactions energy: -36.568 where: short stacking energy: -30.086 Base-Backbone interact. energy: 0.261 local terms energy: -77.769923 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: 0.888 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -97.497072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.497072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.497072 (E_RNA) where: Base-Base interactions energy: -22.722 where: short stacking energy: -17.335 Base-Backbone interact. energy: -0.428 local terms energy: -74.438500 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.988 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: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -426.372306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.372306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.372306 (E_RNA) where: Base-Base interactions energy: -306.268 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.005 local terms energy: -120.227656 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -378.786697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.786697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.786697 (E_RNA) where: Base-Base interactions energy: -260.596 where: short stacking energy: -106.938 Base-Backbone interact. energy: 0.666 local terms energy: -118.856329 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -26.643 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: 8 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -363.523697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.523697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.523697 (E_RNA) where: Base-Base interactions energy: -259.566 where: short stacking energy: -100.518 Base-Backbone interact. energy: -0.457 local terms energy: -103.501537 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -299.533181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.533181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.533181 (E_RNA) where: Base-Base interactions energy: -202.334 where: short stacking energy: -78.037 Base-Backbone interact. energy: 0.579 local terms energy: -97.778005 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -198.135122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.135122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.135122 (E_RNA) where: Base-Base interactions energy: -121.641 where: short stacking energy: -56.793 Base-Backbone interact. energy: -0.167 local terms energy: -76.326832 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -13.209 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -217.840508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.840508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.840508 (E_RNA) where: Base-Base interactions energy: -138.620 where: short stacking energy: -52.916 Base-Backbone interact. energy: -0.494 local terms energy: -78.726468 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -104.258674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.258674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.258674 (E_RNA) where: Base-Base interactions energy: -29.139 where: short stacking energy: -30.239 Base-Backbone interact. energy: -0.558 local terms energy: -74.561943 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: 7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -107.959645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.959645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.959645 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -33.739 Base-Backbone interact. energy: -0.707 local terms energy: -59.336080 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -414.920671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.920671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.920671 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.005 local terms energy: -116.116216 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -373.982012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.982012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.982012 (E_RNA) where: Base-Base interactions energy: -254.424 where: short stacking energy: -99.072 Base-Backbone interact. energy: -0.070 local terms energy: -119.488023 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -24.959 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: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -345.327967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.327967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.327967 (E_RNA) where: Base-Base interactions energy: -231.817 where: short stacking energy: -102.108 Base-Backbone interact. energy: -0.393 local terms energy: -113.118421 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -29.692 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: 1 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -303.568901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.568901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.568901 (E_RNA) where: Base-Base interactions energy: -199.374 where: short stacking energy: -85.779 Base-Backbone interact. energy: 0.854 local terms energy: -106.537528 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -199.947891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.947891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.947891 (E_RNA) where: Base-Base interactions energy: -127.176 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.168 local terms energy: -72.603406 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -7.011 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -246.304122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.304122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.304122 (E_RNA) where: Base-Base interactions energy: -140.889 where: short stacking energy: -70.330 Base-Backbone interact. energy: -1.007 local terms energy: -104.408801 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -114.861337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.861337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.861337 (E_RNA) where: Base-Base interactions energy: -32.631 where: short stacking energy: -26.321 Base-Backbone interact. energy: -0.502 local terms energy: -81.728204 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -86.629956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.629956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.629956 (E_RNA) where: Base-Base interactions energy: -26.051 where: short stacking energy: -22.684 Base-Backbone interact. energy: -1.330 local terms energy: -59.249094 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: 9.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -428.300350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.300350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.300350 (E_RNA) where: Base-Base interactions energy: -309.500 where: short stacking energy: -111.798 Base-Backbone interact. energy: -0.005 local terms energy: -121.693977 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -354.154649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.154649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.154649 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -95.274 Base-Backbone interact. energy: -0.187 local terms energy: -111.086589 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -24.632 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: 8 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -392.984148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.984148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.984148 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.130 local terms energy: -123.189653 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -300.298628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.298628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.298628 (E_RNA) where: Base-Base interactions energy: -198.291 where: short stacking energy: -89.762 Base-Backbone interact. energy: -1.571 local terms energy: -100.436545 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -241.758270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.758270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.758270 (E_RNA) where: Base-Base interactions energy: -145.530 where: short stacking energy: -64.791 Base-Backbone interact. energy: -1.724 local terms energy: -94.503374 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -13.748 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -188.023319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.023319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.023319 (E_RNA) where: Base-Base interactions energy: -117.017 where: short stacking energy: -59.498 Base-Backbone interact. energy: 0.906 local terms energy: -71.912583 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -100.494688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.494688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.494688 (E_RNA) where: Base-Base interactions energy: -41.926 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.048 local terms energy: -58.521314 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: 4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -101.345225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.345225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.345225 (E_RNA) where: Base-Base interactions energy: -50.090 where: short stacking energy: -29.530 Base-Backbone interact. energy: 1.360 local terms energy: -52.615416 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: 6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -423.613271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.613271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.613271 (E_RNA) where: Base-Base interactions energy: -301.867 where: short stacking energy: -110.815 Base-Backbone interact. energy: -0.003 local terms energy: -123.075924 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -391.448511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.448511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.448511 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -106.045 Base-Backbone interact. energy: -0.640 local terms energy: -121.461618 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -355.461349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.461349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.461349 (E_RNA) where: Base-Base interactions energy: -250.107 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.133 local terms energy: -105.220568 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -303.618590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.618590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.618590 (E_RNA) where: Base-Base interactions energy: -200.415 where: short stacking energy: -85.376 Base-Backbone interact. energy: -2.308 local terms energy: -101.262417 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -236.211197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.211197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.211197 (E_RNA) where: Base-Base interactions energy: -144.766 where: short stacking energy: -70.937 Base-Backbone interact. energy: -0.789 local terms energy: -90.656790 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -10.864 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: 7 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -188.388082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.388082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.388082 (E_RNA) where: Base-Base interactions energy: -113.036 where: short stacking energy: -46.491 Base-Backbone interact. energy: -0.891 local terms energy: -74.461100 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -88.651831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.651831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.651831 (E_RNA) where: Base-Base interactions energy: -26.162 where: short stacking energy: -24.247 Base-Backbone interact. energy: -0.255 local terms energy: -62.234912 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: 4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -99.939081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.939081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.939081 (E_RNA) where: Base-Base interactions energy: -36.668 where: short stacking energy: -27.490 Base-Backbone interact. energy: -0.895 local terms energy: -62.376371 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: 4.126 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: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -430.975780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.975780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.975780 (E_RNA) where: Base-Base interactions energy: -309.642 where: short stacking energy: -115.690 Base-Backbone interact. energy: -0.070 local terms energy: -121.263947 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -384.080584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.080584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.080584 (E_RNA) where: Base-Base interactions energy: -269.691 where: short stacking energy: -107.916 Base-Backbone interact. energy: -0.558 local terms energy: -113.831530 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -27.586 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: 3 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -349.198167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.198167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.198167 (E_RNA) where: Base-Base interactions energy: -244.893 where: short stacking energy: -101.324 Base-Backbone interact. energy: -0.393 local terms energy: -103.912516 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -295.352132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.352132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.352132 (E_RNA) where: Base-Base interactions energy: -197.803 where: short stacking energy: -83.123 Base-Backbone interact. energy: -1.278 local terms energy: -96.270433 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -18.206 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: 5 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -239.573637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.573637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.573637 (E_RNA) where: Base-Base interactions energy: -152.263 where: short stacking energy: -64.507 Base-Backbone interact. energy: -1.783 local terms energy: -85.584007 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -185.682504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.682504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.682504 (E_RNA) where: Base-Base interactions energy: -111.768 where: short stacking energy: -45.178 Base-Backbone interact. energy: 0.317 local terms energy: -74.231304 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -99.066151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.066151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.066151 (E_RNA) where: Base-Base interactions energy: -43.038 where: short stacking energy: -30.180 Base-Backbone interact. energy: 1.248 local terms energy: -57.275423 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: 8.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -99.129634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.129634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.129634 (E_RNA) where: Base-Base interactions energy: -30.198 where: short stacking energy: -30.998 Base-Backbone interact. energy: 1.441 local terms energy: -70.660472 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: 2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -426.728931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.728931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.728931 (E_RNA) where: Base-Base interactions energy: -304.173 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.129 local terms energy: -123.724188 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -399.418378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.418378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.418378 (E_RNA) where: Base-Base interactions energy: -280.676 where: short stacking energy: -112.193 Base-Backbone interact. energy: -0.588 local terms energy: -118.154441 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -349.727959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.727959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.727959 (E_RNA) where: Base-Base interactions energy: -248.918 where: short stacking energy: -95.600 Base-Backbone interact. energy: 0.825 local terms energy: -101.635391 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -299.381015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.381015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.381015 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -81.773 Base-Backbone interact. energy: 1.507 local terms energy: -95.086912 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -9.002 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -238.516640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.516640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.516640 (E_RNA) where: Base-Base interactions energy: -153.612 where: short stacking energy: -64.186 Base-Backbone interact. energy: -0.977 local terms energy: -83.927678 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -228.710775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.710775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.710775 (E_RNA) where: Base-Base interactions energy: -135.649 where: short stacking energy: -54.992 Base-Backbone interact. energy: -0.453 local terms energy: -92.608672 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -98.343227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.343227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.343227 (E_RNA) where: Base-Base interactions energy: -31.396 where: short stacking energy: -23.847 Base-Backbone interact. energy: -0.341 local terms energy: -66.606877 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -108.329452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.329452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.329452 (E_RNA) where: Base-Base interactions energy: -39.227 where: short stacking energy: -37.138 Base-Backbone interact. energy: 0.584 local terms energy: -69.687202 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -428.259906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.259906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.259906 (E_RNA) where: Base-Base interactions energy: -315.404 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.102 local terms energy: -112.926912 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -20.561 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: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -386.410660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.410660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.410660 (E_RNA) where: Base-Base interactions energy: -270.312 where: short stacking energy: -107.024 Base-Backbone interact. energy: -1.003 local terms energy: -116.823159 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.121 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: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -350.549900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.549900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.549900 (E_RNA) where: Base-Base interactions energy: -235.346 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.251 local terms energy: -114.953283 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -22.595 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: 1 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -303.875547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.875547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.875547 (E_RNA) where: Base-Base interactions energy: -203.217 where: short stacking energy: -82.129 Base-Backbone interact. energy: -0.359 local terms energy: -100.300080 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -245.602247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.602247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.602247 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -69.667 Base-Backbone interact. energy: -1.079 local terms energy: -98.701993 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -204.690456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.690456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.690456 (E_RNA) where: Base-Base interactions energy: -121.912 where: short stacking energy: -57.344 Base-Backbone interact. energy: -0.435 local terms energy: -82.344189 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -103.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.794904 (E_RNA) where: Base-Base interactions energy: -37.531 where: short stacking energy: -22.124 Base-Backbone interact. energy: -0.331 local terms energy: -65.933278 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: 8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -102.993823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.993823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.993823 (E_RNA) where: Base-Base interactions energy: -33.414 where: short stacking energy: -25.478 Base-Backbone interact. energy: -0.172 local terms energy: -69.408666 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: 4.045 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -426.543912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.543912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.543912 (E_RNA) where: Base-Base interactions energy: -311.946 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.049 local terms energy: -115.335214 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -394.456339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.456339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.456339 (E_RNA) where: Base-Base interactions energy: -264.365 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.442 local terms energy: -130.372806 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -356.982701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.982701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.982701 (E_RNA) where: Base-Base interactions energy: -250.245 where: short stacking energy: -100.345 Base-Backbone interact. energy: -0.166 local terms energy: -106.572320 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -21.007 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: 1 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -304.665208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.665208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.665208 (E_RNA) where: Base-Base interactions energy: -214.178 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.870 local terms energy: -90.356821 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -253.711024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.711024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.711024 (E_RNA) where: Base-Base interactions energy: -159.820 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.315 local terms energy: -93.575742 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -200.864401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.864401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.864401 (E_RNA) where: Base-Base interactions energy: -119.248 where: short stacking energy: -52.588 Base-Backbone interact. energy: -1.019 local terms energy: -80.597496 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -110.824762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.824762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.824762 (E_RNA) where: Base-Base interactions energy: -39.922 where: short stacking energy: -24.242 Base-Backbone interact. energy: -0.260 local terms energy: -70.642500 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: 4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -117.275767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.275767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.275767 (E_RNA) where: Base-Base interactions energy: -39.809 where: short stacking energy: -27.722 Base-Backbone interact. energy: 0.288 local terms energy: -77.755177 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: 3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -428.662029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.662029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.662029 (E_RNA) where: Base-Base interactions energy: -314.507 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.109 local terms energy: -116.437396 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -388.318765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.318765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.318765 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.459 local terms energy: -119.012425 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -373.247364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.247364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247364 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -108.601 Base-Backbone interact. energy: -0.128 local terms energy: -120.423311 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -336.820344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.820344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.820344 (E_RNA) where: Base-Base interactions energy: -216.710 where: short stacking energy: -91.952 Base-Backbone interact. energy: -0.174 local terms energy: -119.936163 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -26.329 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: 7 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -267.828324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.828324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.828324 (E_RNA) where: Base-Base interactions energy: -176.893 where: short stacking energy: -67.430 Base-Backbone interact. energy: -2.064 local terms energy: -88.871024 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -17.937 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: 5 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -204.210447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.210447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.210447 (E_RNA) where: Base-Base interactions energy: -112.337 where: short stacking energy: -57.512 Base-Backbone interact. energy: 0.214 local terms energy: -92.189713 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -17.526 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: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -88.039982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.039982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.039982 (E_RNA) where: Base-Base interactions energy: -26.723 where: short stacking energy: -16.024 Base-Backbone interact. energy: 2.887 local terms energy: -65.061117 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: 8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -112.236823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.236823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.236823 (E_RNA) where: Base-Base interactions energy: -34.884 where: short stacking energy: -32.926 Base-Backbone interact. energy: -0.805 local terms energy: -77.201204 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -431.373984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.373984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.373984 (E_RNA) where: Base-Base interactions energy: -313.190 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.151 local terms energy: -120.361525 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -385.301692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.301692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.301692 (E_RNA) where: Base-Base interactions energy: -258.722 where: short stacking energy: -111.783 Base-Backbone interact. energy: -0.154 local terms energy: -126.425941 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -31.299 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -377.470483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.470483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470483 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -103.742 Base-Backbone interact. energy: -1.566 local terms energy: -114.495045 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -334.160601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.160601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.160601 (E_RNA) where: Base-Base interactions energy: -234.914 where: short stacking energy: -93.393 Base-Backbone interact. energy: 0.080 local terms energy: -99.326893 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -282.471137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.471137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.471137 (E_RNA) where: Base-Base interactions energy: -180.084 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.632 local terms energy: -101.755914 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -198.784770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.784770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.784770 (E_RNA) where: Base-Base interactions energy: -115.266 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.862 local terms energy: -82.656624 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -13.648 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -103.109947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.109947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.109947 (E_RNA) where: Base-Base interactions energy: -24.279 where: short stacking energy: -24.279 Base-Backbone interact. energy: -0.488 local terms energy: -78.343679 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: 3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -115.592487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.592487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.592487 (E_RNA) where: Base-Base interactions energy: -49.961 where: short stacking energy: -36.477 Base-Backbone interact. energy: -1.953 local terms energy: -65.737130 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -437.030833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.030833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.030833 (E_RNA) where: Base-Base interactions energy: -326.283 where: short stacking energy: -122.768 Base-Backbone interact. energy: 0.237 local terms energy: -113.094516 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -383.800511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.800511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800511 (E_RNA) where: Base-Base interactions energy: -265.195 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.512 local terms energy: -118.093348 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -27.014 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: 8 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -373.326538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.326538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.326538 (E_RNA) where: Base-Base interactions energy: -263.298 where: short stacking energy: -110.682 Base-Backbone interact. energy: -0.530 local terms energy: -109.498333 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -340.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.903554 (E_RNA) where: Base-Base interactions energy: -230.625 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.345 local terms energy: -109.933597 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.161 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -255.097717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.097717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.097717 (E_RNA) where: Base-Base interactions energy: -168.395 where: short stacking energy: -69.259 Base-Backbone interact. energy: -0.583 local terms energy: -86.120412 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -194.916944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.916944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.916944 (E_RNA) where: Base-Base interactions energy: -119.283 where: short stacking energy: -45.303 Base-Backbone interact. energy: -1.290 local terms energy: -74.343723 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -96.133113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.133113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.133113 (E_RNA) where: Base-Base interactions energy: -30.618 where: short stacking energy: -21.587 Base-Backbone interact. energy: 0.077 local terms energy: -65.592662 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: 8.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -90.382857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.382857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.382857 (E_RNA) where: Base-Base interactions energy: -41.010 where: short stacking energy: -30.809 Base-Backbone interact. energy: 0.007 local terms energy: -49.396356 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: 11.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -442.247849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.247849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.247849 (E_RNA) where: Base-Base interactions energy: -320.760 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.531 local terms energy: -121.593902 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -381.167550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.167550 (E_RNA) where: Base-Base interactions energy: -265.161 where: short stacking energy: -109.776 Base-Backbone interact. energy: 0.729 local terms energy: -116.735426 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -31.255 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: 307 Temperature: 1.028571 Total energy: -376.478910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.478910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.478910 (E_RNA) where: Base-Base interactions energy: -260.683 where: short stacking energy: -108.556 Base-Backbone interact. energy: -0.325 local terms energy: -115.470241 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -28.836 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: 1 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -344.165759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.165759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.165759 (E_RNA) where: Base-Base interactions energy: -235.683 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.860 local terms energy: -107.623042 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -266.227958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.227958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.227958 (E_RNA) where: Base-Base interactions energy: -163.901 where: short stacking energy: -71.810 Base-Backbone interact. energy: -1.276 local terms energy: -101.050552 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -12.029 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -208.185774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.185774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.185774 (E_RNA) where: Base-Base interactions energy: -126.301 where: short stacking energy: -46.491 Base-Backbone interact. energy: 2.158 local terms energy: -84.043452 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -108.773294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.773294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.773294 (E_RNA) where: Base-Base interactions energy: -46.724 where: short stacking energy: -32.390 Base-Backbone interact. energy: 0.439 local terms energy: -62.488139 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: 6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -95.670464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.670464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.670464 (E_RNA) where: Base-Base interactions energy: -21.380 where: short stacking energy: -19.833 Base-Backbone interact. energy: -0.708 local terms energy: -73.581980 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -438.158205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.158205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.158205 (E_RNA) where: Base-Base interactions energy: -321.990 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.269 local terms energy: -115.941252 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -376.378290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.378290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.378290 (E_RNA) where: Base-Base interactions energy: -258.034 where: short stacking energy: -101.950 Base-Backbone interact. energy: -0.124 local terms energy: -118.220507 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -30.449 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: 3 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -377.737323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.737323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.737323 (E_RNA) where: Base-Base interactions energy: -269.135 where: short stacking energy: -97.034 Base-Backbone interact. energy: 0.176 local terms energy: -108.779213 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -325.790951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.790951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.790951 (E_RNA) where: Base-Base interactions energy: -229.492 where: short stacking energy: -83.369 Base-Backbone interact. energy: 2.457 local terms energy: -98.756465 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -284.079170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.079170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.079170 (E_RNA) where: Base-Base interactions energy: -179.869 where: short stacking energy: -70.780 Base-Backbone interact. energy: -0.551 local terms energy: -103.658348 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.725 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -207.780216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.780216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.780216 (E_RNA) where: Base-Base interactions energy: -135.095 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.884 local terms energy: -72.929565 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -109.331114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331114 (E_RNA) where: Base-Base interactions energy: -35.035 where: short stacking energy: -29.701 Base-Backbone interact. energy: 1.431 local terms energy: -75.726725 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -96.236019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.236019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.236019 (E_RNA) where: Base-Base interactions energy: -39.186 where: short stacking energy: -30.682 Base-Backbone interact. energy: 6.124 local terms energy: -63.173557 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: 4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -432.144533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.144533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.144533 (E_RNA) where: Base-Base interactions energy: -311.075 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.061 local terms energy: -121.355655 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -23.220 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: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -398.174081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.174081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.174081 (E_RNA) where: Base-Base interactions energy: -272.152 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.032 local terms energy: -125.989946 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -34.573 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: 8 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -361.535824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.535824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.535824 (E_RNA) where: Base-Base interactions energy: -248.381 where: short stacking energy: -97.589 Base-Backbone interact. energy: 0.423 local terms energy: -113.577949 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -26.742 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: 1 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -319.074989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.074989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.074989 (E_RNA) where: Base-Base interactions energy: -229.406 where: short stacking energy: -84.174 Base-Backbone interact. energy: 0.196 local terms energy: -89.864661 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -22.215 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: 7 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -283.669882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.669882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.669882 (E_RNA) where: Base-Base interactions energy: -185.342 where: short stacking energy: -73.421 Base-Backbone interact. energy: -1.113 local terms energy: -97.214686 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -218.979555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.979555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.979555 (E_RNA) where: Base-Base interactions energy: -130.740 where: short stacking energy: -58.355 Base-Backbone interact. energy: -1.321 local terms energy: -86.919115 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -113.644243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.644243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.644243 (E_RNA) where: Base-Base interactions energy: -36.206 where: short stacking energy: -32.553 Base-Backbone interact. energy: 1.883 local terms energy: -79.320955 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -0.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -105.382164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.382164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.382164 (E_RNA) where: Base-Base interactions energy: -48.530 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.091 local terms energy: -56.975704 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -432.262658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.262658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.262658 (E_RNA) where: Base-Base interactions energy: -322.115 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.085 local terms energy: -110.368692 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -387.416065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.416065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.416065 (E_RNA) where: Base-Base interactions energy: -261.785 where: short stacking energy: -111.049 Base-Backbone interact. energy: 0.322 local terms energy: -125.952470 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -31.474 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: 8 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -385.411140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.411140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.411140 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.498 local terms energy: -115.259901 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -322.976205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.976205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.976205 (E_RNA) where: Base-Base interactions energy: -229.615 where: short stacking energy: -80.719 Base-Backbone interact. energy: 0.572 local terms energy: -93.934066 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -214.085917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.085917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.085917 (E_RNA) where: Base-Base interactions energy: -117.672 where: short stacking energy: -59.609 Base-Backbone interact. energy: -0.517 local terms energy: -95.897286 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -273.626684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.626684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.626684 (E_RNA) where: Base-Base interactions energy: -184.862 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.173 local terms energy: -88.591323 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -121.510922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.510922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.510922 (E_RNA) where: Base-Base interactions energy: -44.934 where: short stacking energy: -39.570 Base-Backbone interact. energy: -0.249 local terms energy: -76.433293 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -103.027030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.027030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.027030 (E_RNA) where: Base-Base interactions energy: -34.758 where: short stacking energy: -21.252 Base-Backbone interact. energy: -0.305 local terms energy: -68.320820 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: 6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -423.305493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.305493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.305493 (E_RNA) where: Base-Base interactions energy: -304.206 where: short stacking energy: -107.418 Base-Backbone interact. energy: -0.968 local terms energy: -118.949414 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -396.008221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.008221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.008221 (E_RNA) where: Base-Base interactions energy: -281.251 where: short stacking energy: -119.013 Base-Backbone interact. energy: -0.330 local terms energy: -114.426852 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -386.437961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.437961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.437961 (E_RNA) where: Base-Base interactions energy: -270.073 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.002 local terms energy: -116.363114 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -327.976348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.976348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.976348 (E_RNA) where: Base-Base interactions energy: -217.240 where: short stacking energy: -82.668 Base-Backbone interact. energy: -0.532 local terms energy: -110.204223 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -213.441475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.441475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.441475 (E_RNA) where: Base-Base interactions energy: -129.906 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.390 local terms energy: -83.146364 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -267.937316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.937316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.937316 (E_RNA) where: Base-Base interactions energy: -172.838 where: short stacking energy: -71.699 Base-Backbone interact. energy: -0.269 local terms energy: -94.830519 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -105.459880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.459880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459880 (E_RNA) where: Base-Base interactions energy: -40.017 where: short stacking energy: -39.044 Base-Backbone interact. energy: -0.225 local terms energy: -65.218285 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: 3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -112.209174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.209174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.209174 (E_RNA) where: Base-Base interactions energy: -38.224 where: short stacking energy: -34.184 Base-Backbone interact. energy: -0.197 local terms energy: -73.788122 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -12.075 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -441.523285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.523285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.523285 (E_RNA) where: Base-Base interactions energy: -314.754 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.260 local terms energy: -126.509557 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -383.406967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.406967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.406967 (E_RNA) where: Base-Base interactions energy: -260.095 where: short stacking energy: -106.733 Base-Backbone interact. energy: -0.272 local terms energy: -123.040680 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.685 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: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -390.690845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.690845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.690845 (E_RNA) where: Base-Base interactions energy: -277.906 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.123 local terms energy: -112.662232 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -321.984605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.984605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.984605 (E_RNA) where: Base-Base interactions energy: -215.985 where: short stacking energy: -84.359 Base-Backbone interact. energy: 1.867 local terms energy: -107.866761 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -281.462058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.462058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.462058 (E_RNA) where: Base-Base interactions energy: -181.502 where: short stacking energy: -81.609 Base-Backbone interact. energy: -0.187 local terms energy: -99.772820 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -17.115 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: 5 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -219.465917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.465917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.465917 (E_RNA) where: Base-Base interactions energy: -131.566 where: short stacking energy: -61.137 Base-Backbone interact. energy: -1.023 local terms energy: -86.876924 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -130.125611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.125611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.125611 (E_RNA) where: Base-Base interactions energy: -71.917 where: short stacking energy: -41.110 Base-Backbone interact. energy: 0.068 local terms energy: -58.277129 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -6.533 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -4.733 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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -95.304907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.304907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.304907 (E_RNA) where: Base-Base interactions energy: -29.713 where: short stacking energy: -23.290 Base-Backbone interact. energy: 0.254 local terms energy: -65.846005 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: 9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -413.773134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.773134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.773134 (E_RNA) where: Base-Base interactions energy: -306.062 where: short stacking energy: -109.484 Base-Backbone interact. energy: -0.030 local terms energy: -108.523505 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -390.531331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.531331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.531331 (E_RNA) where: Base-Base interactions energy: -266.803 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.150 local terms energy: -123.578532 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -396.407062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.407062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.407062 (E_RNA) where: Base-Base interactions energy: -277.294 where: short stacking energy: -111.481 Base-Backbone interact. energy: -1.029 local terms energy: -118.083633 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -31.585 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: 7 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -287.087033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.087033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.087033 (E_RNA) where: Base-Base interactions energy: -186.236 where: short stacking energy: -77.710 Base-Backbone interact. energy: -0.662 local terms energy: -100.189598 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -321.894834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.894834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.894834 (E_RNA) where: Base-Base interactions energy: -220.983 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.347 local terms energy: -100.565517 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -203.849284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.849284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.849284 (E_RNA) where: Base-Base interactions energy: -116.496 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.209 local terms energy: -87.144505 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -11.350 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -123.010124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.010124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.010124 (E_RNA) where: Base-Base interactions energy: -44.241 where: short stacking energy: -28.650 Base-Backbone interact. energy: 4.609 local terms energy: -83.377578 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -105.457796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.457796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.457796 (E_RNA) where: Base-Base interactions energy: -40.136 where: short stacking energy: -31.649 Base-Backbone interact. energy: 0.436 local terms energy: -65.758475 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: 2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -433.403640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.403640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.403640 (E_RNA) where: Base-Base interactions energy: -316.772 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.064 local terms energy: -116.567841 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -26.379 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: 8 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -391.037438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.037438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.037438 (E_RNA) where: Base-Base interactions energy: -261.266 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.112 local terms energy: -129.660074 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -34.240 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: 314 Temperature: 1.028571 Total energy: -401.996061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.996061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.996061 (E_RNA) where: Base-Base interactions energy: -273.345 where: short stacking energy: -116.542 Base-Backbone interact. energy: -0.120 local terms energy: -128.530277 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -280.229229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.229229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.229229 (E_RNA) where: Base-Base interactions energy: -181.334 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.828 local terms energy: -98.066518 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -333.081670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.081670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.081670 (E_RNA) where: Base-Base interactions energy: -233.825 where: short stacking energy: -85.079 Base-Backbone interact. energy: 2.189 local terms energy: -101.445268 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -198.126925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.126925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.126925 (E_RNA) where: Base-Base interactions energy: -112.684 where: short stacking energy: -52.512 Base-Backbone interact. energy: 1.833 local terms energy: -87.275740 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -104.146319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.146319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.146319 (E_RNA) where: Base-Base interactions energy: -48.440 where: short stacking energy: -22.042 Base-Backbone interact. energy: 4.899 local terms energy: -60.605242 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: 2.713 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -105.422321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.422321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.422321 (E_RNA) where: Base-Base interactions energy: -47.889 where: short stacking energy: -38.072 Base-Backbone interact. energy: 1.877 local terms energy: -59.409581 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: 1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -424.789966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.789966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.789966 (E_RNA) where: Base-Base interactions energy: -306.262 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.011 local terms energy: -119.951690 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -417.044675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.044675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.044675 (E_RNA) where: Base-Base interactions energy: -288.736 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.056 local terms energy: -128.253194 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -379.518552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.518552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.518552 (E_RNA) where: Base-Base interactions energy: -254.274 where: short stacking energy: -97.295 Base-Backbone interact. energy: -0.485 local terms energy: -124.759690 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -316.581636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.581636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.581636 (E_RNA) where: Base-Base interactions energy: -222.619 where: short stacking energy: -91.146 Base-Backbone interact. energy: 1.463 local terms energy: -95.426254 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -289.835169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.835169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.835169 (E_RNA) where: Base-Base interactions energy: -186.885 where: short stacking energy: -86.769 Base-Backbone interact. energy: -1.367 local terms energy: -101.583654 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -194.818083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.818083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.818083 (E_RNA) where: Base-Base interactions energy: -115.952 where: short stacking energy: -55.011 Base-Backbone interact. energy: 3.120 local terms energy: -81.986360 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -112.970791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.970791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.970791 (E_RNA) where: Base-Base interactions energy: -30.973 where: short stacking energy: -30.340 Base-Backbone interact. energy: -0.707 local terms energy: -81.291196 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -104.672602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.672602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.672602 (E_RNA) where: Base-Base interactions energy: -46.389 where: short stacking energy: -28.202 Base-Backbone interact. energy: 1.436 local terms energy: -59.720182 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -435.724991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.724991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.724991 (E_RNA) where: Base-Base interactions energy: -321.231 where: short stacking energy: -124.153 Base-Backbone interact. energy: -0.027 local terms energy: -115.737835 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -416.570350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.570350 (E_RNA) where: Base-Base interactions energy: -287.480 where: short stacking energy: -124.001 Base-Backbone interact. energy: -0.026 local terms energy: -129.064098 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -34.076 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: 8 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -368.213163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.213163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.213163 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -102.626 Base-Backbone interact. energy: 0.208 local terms energy: -105.999818 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.088 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: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -314.223361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.223361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.223361 (E_RNA) where: Base-Base interactions energy: -218.185 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.743 local terms energy: -95.296129 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -276.123602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.123602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.123602 (E_RNA) where: Base-Base interactions energy: -183.665 where: short stacking energy: -80.535 Base-Backbone interact. energy: -2.218 local terms energy: -90.857311 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -200.778233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.778233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.778233 (E_RNA) where: Base-Base interactions energy: -120.200 where: short stacking energy: -52.536 Base-Backbone interact. energy: -0.411 local terms energy: -80.167246 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -103.023035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.023035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.023035 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -33.035 Base-Backbone interact. energy: -0.360 local terms energy: -64.054285 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -113.269424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.269424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.269424 (E_RNA) where: Base-Base interactions energy: -32.266 where: short stacking energy: -25.061 Base-Backbone interact. energy: -1.420 local terms energy: -79.582957 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: 3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -432.128870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.128870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.128870 (E_RNA) where: Base-Base interactions energy: -322.613 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.248 local terms energy: -110.011852 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -420.208558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.208558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.208558 (E_RNA) where: Base-Base interactions energy: -284.000 where: short stacking energy: -119.996 Base-Backbone interact. energy: -0.303 local terms energy: -135.905724 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -36.621 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: 8 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -377.031486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.031486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.031486 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -110.159 Base-Backbone interact. energy: -0.314 local terms energy: -121.867241 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -316.296649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.296649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.296649 (E_RNA) where: Base-Base interactions energy: -217.246 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.625 local terms energy: -98.425259 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -280.273501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.273501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.273501 (E_RNA) where: Base-Base interactions energy: -183.174 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.933 local terms energy: -96.181668 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -230.960545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.960545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.960545 (E_RNA) where: Base-Base interactions energy: -136.963 where: short stacking energy: -70.579 Base-Backbone interact. energy: -0.423 local terms energy: -93.574362 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -16.192 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: 6 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -115.008179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.008179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.008179 (E_RNA) where: Base-Base interactions energy: -34.562 where: short stacking energy: -30.111 Base-Backbone interact. energy: 0.263 local terms energy: -80.709371 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -96.932789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.932789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.932789 (E_RNA) where: Base-Base interactions energy: -46.053 where: short stacking energy: -22.371 Base-Backbone interact. energy: 1.056 local terms energy: -51.935907 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: 7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -426.802106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.802106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.802106 (E_RNA) where: Base-Base interactions energy: -288.407 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.582 local terms energy: -137.812522 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -426.806841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.806841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.806841 (E_RNA) where: Base-Base interactions energy: -312.293 where: short stacking energy: -116.071 Base-Backbone interact. energy: -0.002 local terms energy: -114.566604 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -378.348055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.348055 (E_RNA) where: Base-Base interactions energy: -255.326 where: short stacking energy: -102.343 Base-Backbone interact. energy: 2.708 local terms energy: -125.730600 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -319.755576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.755576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.755576 (E_RNA) where: Base-Base interactions energy: -212.752 where: short stacking energy: -89.705 Base-Backbone interact. energy: 1.880 local terms energy: -108.883848 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -278.025845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.025845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.025845 (E_RNA) where: Base-Base interactions energy: -181.311 where: short stacking energy: -76.257 Base-Backbone interact. energy: -0.030 local terms energy: -96.684293 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -12.466 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: 5 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -225.019116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.019116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.019116 (E_RNA) where: Base-Base interactions energy: -139.830 where: short stacking energy: -75.098 Base-Backbone interact. energy: 1.116 local terms energy: -86.305070 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -13.592 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: 2 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -101.258713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.258713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.258713 (E_RNA) where: Base-Base interactions energy: -35.116 where: short stacking energy: -25.479 Base-Backbone interact. energy: -1.530 local terms energy: -64.612757 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: 6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -97.262182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.262182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.262182 (E_RNA) where: Base-Base interactions energy: -30.250 where: short stacking energy: -27.880 Base-Backbone interact. energy: -0.302 local terms energy: -66.822626 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: 1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -421.660018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.660018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.660018 (E_RNA) where: Base-Base interactions energy: -286.696 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.805 local terms energy: -134.159077 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -39.228 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: 4 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -420.625333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.625333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.625333 (E_RNA) where: Base-Base interactions energy: -306.467 where: short stacking energy: -115.946 Base-Backbone interact. energy: -0.061 local terms energy: -114.172339 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -383.453790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.453790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.453790 (E_RNA) where: Base-Base interactions energy: -264.510 where: short stacking energy: -111.392 Base-Backbone interact. energy: 0.033 local terms energy: -118.976017 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -289.888354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.888354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.888354 (E_RNA) where: Base-Base interactions energy: -184.753 where: short stacking energy: -76.849 Base-Backbone interact. energy: -0.504 local terms energy: -104.631192 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -311.754285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.754285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.754285 (E_RNA) where: Base-Base interactions energy: -218.864 where: short stacking energy: -75.852 Base-Backbone interact. energy: 0.258 local terms energy: -95.050124 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.883 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: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -206.342095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.342095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.342095 (E_RNA) where: Base-Base interactions energy: -121.376 where: short stacking energy: -53.521 Base-Backbone interact. energy: -0.747 local terms energy: -84.219620 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -9.271 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: 2 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -120.113200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.113200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.113200 (E_RNA) where: Base-Base interactions energy: -52.304 where: short stacking energy: -29.158 Base-Backbone interact. energy: -0.414 local terms energy: -67.395640 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -16.996 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -96.880374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.880374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.880374 (E_RNA) where: Base-Base interactions energy: -35.463 where: short stacking energy: -19.474 Base-Backbone interact. energy: 0.387 local terms energy: -61.804472 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: 6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -439.259797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.259797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.259797 (E_RNA) where: Base-Base interactions energy: -323.837 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.001 local terms energy: -115.421521 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -420.312551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.312551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.312551 (E_RNA) where: Base-Base interactions energy: -291.586 where: short stacking energy: -126.749 Base-Backbone interact. energy: -0.126 local terms energy: -128.600587 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -366.362191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.362191 (E_RNA) where: Base-Base interactions energy: -246.931 where: short stacking energy: -99.015 Base-Backbone interact. energy: -0.270 local terms energy: -119.161581 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -25.303 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: 7 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -290.041000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.041000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.041000 (E_RNA) where: Base-Base interactions energy: -185.248 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.393 local terms energy: -104.400218 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -15.939 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: 1 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -307.201514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.201514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.201514 (E_RNA) where: Base-Base interactions energy: -212.833 where: short stacking energy: -72.103 Base-Backbone interact. energy: -0.838 local terms energy: -93.530482 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -195.040053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.040053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.040053 (E_RNA) where: Base-Base interactions energy: -115.628 where: short stacking energy: -49.023 Base-Backbone interact. energy: -0.492 local terms energy: -78.919751 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -124.365111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.365111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.365111 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -28.784 Base-Backbone interact. energy: -0.332 local terms energy: -66.470316 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -12.047 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -99.735053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.735053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.735053 (E_RNA) where: Base-Base interactions energy: -22.056 where: short stacking energy: -17.262 Base-Backbone interact. energy: -0.214 local terms energy: -77.465245 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: 6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -439.843217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.843217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.843217 (E_RNA) where: Base-Base interactions energy: -316.146 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.005 local terms energy: -124.147013 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -414.729129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.729129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.729129 (E_RNA) where: Base-Base interactions energy: -287.829 where: short stacking energy: -127.619 Base-Backbone interact. energy: 0.593 local terms energy: -127.493750 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.727 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: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -361.697503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.697503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.697503 (E_RNA) where: Base-Base interactions energy: -257.072 where: short stacking energy: -100.493 Base-Backbone interact. energy: -1.326 local terms energy: -103.299711 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -312.911257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.911257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.911257 (E_RNA) where: Base-Base interactions energy: -215.481 where: short stacking energy: -77.544 Base-Backbone interact. energy: 2.395 local terms energy: -99.825447 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -16.656 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -284.522654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.522654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.522654 (E_RNA) where: Base-Base interactions energy: -188.479 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.998 local terms energy: -95.045633 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -217.582860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.582860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.582860 (E_RNA) where: Base-Base interactions energy: -138.747 where: short stacking energy: -60.432 Base-Backbone interact. energy: -1.088 local terms energy: -77.747739 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -8.605 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: 2 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -106.695169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.695169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.695169 (E_RNA) where: Base-Base interactions energy: -26.308 where: short stacking energy: -26.508 Base-Backbone interact. energy: 0.494 local terms energy: -80.881529 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: 3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -103.783158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.783158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.783158 (E_RNA) where: Base-Base interactions energy: -40.833 where: short stacking energy: -19.682 Base-Backbone interact. energy: 0.366 local terms energy: -63.316331 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -436.053801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.053801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.053801 (E_RNA) where: Base-Base interactions energy: -319.086 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.026 local terms energy: -117.066107 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -422.962303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.962303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.962303 (E_RNA) where: Base-Base interactions energy: -298.880 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.379 local terms energy: -123.703076 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -32.867 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: 8 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -377.945839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.945839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.945839 (E_RNA) where: Base-Base interactions energy: -256.984 where: short stacking energy: -101.908 Base-Backbone interact. energy: -1.068 local terms energy: -119.893922 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -327.334963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.334963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.334963 (E_RNA) where: Base-Base interactions energy: -234.376 where: short stacking energy: -90.477 Base-Backbone interact. energy: -1.020 local terms energy: -91.938493 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -9.669 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: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -266.887254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.887254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.887254 (E_RNA) where: Base-Base interactions energy: -179.473 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.097 local terms energy: -87.317673 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -218.170482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.170482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.170482 (E_RNA) where: Base-Base interactions energy: -133.063 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.131 local terms energy: -84.976323 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -15.112 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: 6 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -100.787612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.787612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.787612 (E_RNA) where: Base-Base interactions energy: -30.042 where: short stacking energy: -24.985 Base-Backbone interact. energy: -0.325 local terms energy: -74.490105 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: 1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -102.403750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.403750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.403750 (E_RNA) where: Base-Base interactions energy: -40.203 where: short stacking energy: -36.299 Base-Backbone interact. energy: -0.392 local terms energy: -61.808617 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: 6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -426.537660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.537660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.537660 (E_RNA) where: Base-Base interactions energy: -310.452 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.238 local terms energy: -115.846988 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -29.835 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: 3 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -407.578651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.578651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.578651 (E_RNA) where: Base-Base interactions energy: -284.071 where: short stacking energy: -119.563 Base-Backbone interact. energy: 0.058 local terms energy: -123.565999 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -377.858814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.858814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.858814 (E_RNA) where: Base-Base interactions energy: -254.945 where: short stacking energy: -104.769 Base-Backbone interact. energy: 0.805 local terms energy: -124.362945 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -327.593461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.593461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.593461 (E_RNA) where: Base-Base interactions energy: -232.144 where: short stacking energy: -90.020 Base-Backbone interact. energy: 1.421 local terms energy: -96.870819 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -20.210 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: 7 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -271.310986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.310986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.310986 (E_RNA) where: Base-Base interactions energy: -178.015 where: short stacking energy: -70.345 Base-Backbone interact. energy: 0.049 local terms energy: -93.344601 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -234.556465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.556465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.556465 (E_RNA) where: Base-Base interactions energy: -136.340 where: short stacking energy: -73.067 Base-Backbone interact. energy: -0.722 local terms energy: -98.205910 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -105.818954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.818954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.818954 (E_RNA) where: Base-Base interactions energy: -32.955 where: short stacking energy: -28.078 Base-Backbone interact. energy: -0.205 local terms energy: -72.658654 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: 5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -113.642895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.642895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.642895 (E_RNA) where: Base-Base interactions energy: -32.598 where: short stacking energy: -19.535 Base-Backbone interact. energy: -1.144 local terms energy: -79.901627 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: 2.971 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -434.508137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.508137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.508137 (E_RNA) where: Base-Base interactions energy: -320.918 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.090 local terms energy: -113.499963 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -411.761912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.761912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.761912 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -114.382 Base-Backbone interact. energy: -0.136 local terms energy: -130.268890 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -370.869158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.869158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.869158 (E_RNA) where: Base-Base interactions energy: -254.594 where: short stacking energy: -103.468 Base-Backbone interact. energy: -0.343 local terms energy: -115.931584 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -29.756 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: 1 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -315.959343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.959343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.959343 (E_RNA) where: Base-Base interactions energy: -225.461 where: short stacking energy: -84.142 Base-Backbone interact. energy: 3.881 local terms energy: -94.379316 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -275.982459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.982459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.982459 (E_RNA) where: Base-Base interactions energy: -183.108 where: short stacking energy: -76.699 Base-Backbone interact. energy: 1.215 local terms energy: -94.088695 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -218.603908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.603908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.603908 (E_RNA) where: Base-Base interactions energy: -128.471 where: short stacking energy: -68.618 Base-Backbone interact. energy: -0.159 local terms energy: -89.974110 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -126.778849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.778849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.778849 (E_RNA) where: Base-Base interactions energy: -44.555 where: short stacking energy: -40.607 Base-Backbone interact. energy: 1.204 local terms energy: -83.428069 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -92.695043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.695043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.695043 (E_RNA) where: Base-Base interactions energy: -20.888 where: short stacking energy: -20.888 Base-Backbone interact. energy: -0.162 local terms energy: -72.067239 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -6.526 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: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -436.901648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.901648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.901648 (E_RNA) where: Base-Base interactions energy: -320.335 where: short stacking energy: -120.961 Base-Backbone interact. energy: 2.427 local terms energy: -119.409133 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -416.496660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.496660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.496660 (E_RNA) where: Base-Base interactions energy: -286.918 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.103 local terms energy: -129.476043 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -34.126 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: 8 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -383.217215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.217215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.217215 (E_RNA) where: Base-Base interactions energy: -263.780 where: short stacking energy: -105.735 Base-Backbone interact. energy: -0.303 local terms energy: -119.134242 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -311.496891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.496891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.496891 (E_RNA) where: Base-Base interactions energy: -198.079 where: short stacking energy: -84.587 Base-Backbone interact. energy: -0.367 local terms energy: -113.050278 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -20.985 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: 7 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -257.781287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.781287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.781287 (E_RNA) where: Base-Base interactions energy: -174.529 where: short stacking energy: -67.289 Base-Backbone interact. energy: -1.471 local terms energy: -81.780980 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -13.624 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -213.371775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.371775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.371775 (E_RNA) where: Base-Base interactions energy: -126.522 where: short stacking energy: -73.679 Base-Backbone interact. energy: 1.146 local terms energy: -87.995742 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -111.462791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.462791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.462791 (E_RNA) where: Base-Base interactions energy: -36.000 where: short stacking energy: -32.304 Base-Backbone interact. energy: -0.514 local terms energy: -74.949191 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -112.354741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.354741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.354741 (E_RNA) where: Base-Base interactions energy: -30.803 where: short stacking energy: -29.692 Base-Backbone interact. energy: 0.413 local terms energy: -81.964035 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -439.432635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.432635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.432635 (E_RNA) where: Base-Base interactions energy: -323.332 where: short stacking energy: -122.337 Base-Backbone interact. energy: -0.036 local terms energy: -116.065321 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -28.675 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: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -425.237478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.237478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.237478 (E_RNA) where: Base-Base interactions energy: -289.449 where: short stacking energy: -125.525 Base-Backbone interact. energy: 0.166 local terms energy: -135.954129 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -382.361020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.361020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.361020 (E_RNA) where: Base-Base interactions energy: -258.936 where: short stacking energy: -106.453 Base-Backbone interact. energy: -1.086 local terms energy: -122.338490 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -14.065 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -326.303839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.303839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.303839 (E_RNA) where: Base-Base interactions energy: -225.464 where: short stacking energy: -90.624 Base-Backbone interact. energy: 1.764 local terms energy: -103.178122 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -213.862742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.862742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.862742 (E_RNA) where: Base-Base interactions energy: -138.309 where: short stacking energy: -68.567 Base-Backbone interact. energy: -0.466 local terms energy: -75.087682 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -229.505074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.505074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.505074 (E_RNA) where: Base-Base interactions energy: -138.673 where: short stacking energy: -54.302 Base-Backbone interact. energy: -0.920 local terms energy: -89.912158 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -93.561115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.561115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.561115 (E_RNA) where: Base-Base interactions energy: -22.047 where: short stacking energy: -21.617 Base-Backbone interact. energy: -0.296 local terms energy: -71.769027 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -88.528057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.528057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.528057 (E_RNA) where: Base-Base interactions energy: -29.308 where: short stacking energy: -30.908 Base-Backbone interact. energy: -0.163 local terms energy: -59.057024 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -2.807 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -439.647557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.647557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.647557 (E_RNA) where: Base-Base interactions energy: -321.141 where: short stacking energy: -112.365 Base-Backbone interact. energy: -0.685 local terms energy: -118.115442 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -422.310850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.310850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.310850 (E_RNA) where: Base-Base interactions energy: -286.398 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.069 local terms energy: -135.844061 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.596 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -387.775235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.775235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.775235 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -110.237 Base-Backbone interact. energy: 0.701 local terms energy: -124.876383 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -35.160 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: 1 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -339.258822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.258822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.258822 (E_RNA) where: Base-Base interactions energy: -237.420 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.793 local terms energy: -101.045543 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -17.075 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: 5 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -236.459697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.459697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.459697 (E_RNA) where: Base-Base interactions energy: -156.319 where: short stacking energy: -69.145 Base-Backbone interact. energy: -0.192 local terms energy: -80.851687 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -247.097375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.097375 (E_RNA) where: Base-Base interactions energy: -141.893 where: short stacking energy: -64.966 Base-Backbone interact. energy: 0.426 local terms energy: -105.629963 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -17.150 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: 2 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -119.318007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.318007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.318007 (E_RNA) where: Base-Base interactions energy: -48.195 where: short stacking energy: -44.816 Base-Backbone interact. energy: -1.112 local terms energy: -70.010866 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -108.333529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.333529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.333529 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.491 local terms energy: -66.679318 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: 0.416 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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -442.669844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.669844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.669844 (E_RNA) where: Base-Base interactions energy: -320.241 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.161 local terms energy: -122.267693 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -411.415766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.415766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.415766 (E_RNA) where: Base-Base interactions energy: -288.092 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.187 local terms energy: -123.137282 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -378.755200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.755200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.755200 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -103.704 Base-Backbone interact. energy: -0.357 local terms energy: -114.579567 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -335.315555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.315555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.315555 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -79.565 Base-Backbone interact. energy: 0.489 local terms energy: -114.229181 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -269.035000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.035000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.035000 (E_RNA) where: Base-Base interactions energy: -178.105 where: short stacking energy: -80.257 Base-Backbone interact. energy: 1.462 local terms energy: -92.392108 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -215.813949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.813949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.813949 (E_RNA) where: Base-Base interactions energy: -130.148 where: short stacking energy: -58.472 Base-Backbone interact. energy: 0.183 local terms energy: -85.848514 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -128.508277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.508277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.508277 (E_RNA) where: Base-Base interactions energy: -49.653 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.359 local terms energy: -78.496304 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: 1.401 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -106.288826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.288826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.288826 (E_RNA) where: Base-Base interactions energy: -36.963 where: short stacking energy: -35.304 Base-Backbone interact. energy: -0.289 local terms energy: -69.037740 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -437.097003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.097003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.097003 (E_RNA) where: Base-Base interactions energy: -323.998 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.007 local terms energy: -113.091994 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.762 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -406.606209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.606209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.606209 (E_RNA) where: Base-Base interactions energy: -278.519 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.055 local terms energy: -128.032806 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -31.590 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: 8 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -384.397817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.397817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.397817 (E_RNA) where: Base-Base interactions energy: -262.019 where: short stacking energy: -106.138 Base-Backbone interact. energy: -0.018 local terms energy: -122.361009 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -304.972945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.972945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.972945 (E_RNA) where: Base-Base interactions energy: -211.486 where: short stacking energy: -69.485 Base-Backbone interact. energy: -1.134 local terms energy: -92.353048 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -11.701 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -266.648474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.648474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.648474 (E_RNA) where: Base-Base interactions energy: -170.565 where: short stacking energy: -67.571 Base-Backbone interact. energy: 0.346 local terms energy: -96.429026 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -229.096861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.096861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.096861 (E_RNA) where: Base-Base interactions energy: -144.702 where: short stacking energy: -58.884 Base-Backbone interact. energy: 2.764 local terms energy: -87.158793 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -126.491347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.491347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.491347 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.697 local terms energy: -78.774397 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: 3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -106.609537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.609537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.609537 (E_RNA) where: Base-Base interactions energy: -32.765 where: short stacking energy: -21.864 Base-Backbone interact. energy: -0.668 local terms energy: -73.176580 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: 7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -440.072515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.072515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.072515 (E_RNA) where: Base-Base interactions energy: -316.642 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.114 local terms energy: -123.317006 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -414.364179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.364179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.364179 (E_RNA) where: Base-Base interactions energy: -289.160 where: short stacking energy: -116.645 Base-Backbone interact. energy: -0.604 local terms energy: -124.599725 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.279 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -377.952025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.952025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.952025 (E_RNA) where: Base-Base interactions energy: -261.403 where: short stacking energy: -103.407 Base-Backbone interact. energy: 1.225 local terms energy: -117.773713 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -26.065 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: 1 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -315.119304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.119304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.119304 (E_RNA) where: Base-Base interactions energy: -227.503 where: short stacking energy: -78.358 Base-Backbone interact. energy: 0.571 local terms energy: -88.187364 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -243.513384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.513384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.513384 (E_RNA) where: Base-Base interactions energy: -154.170 where: short stacking energy: -59.794 Base-Backbone interact. energy: -1.427 local terms energy: -87.916813 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -7.572 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: 5 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -210.754413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.754413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.754413 (E_RNA) where: Base-Base interactions energy: -124.941 where: short stacking energy: -65.371 Base-Backbone interact. energy: -1.730 local terms energy: -84.083261 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -105.119123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.119123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.119123 (E_RNA) where: Base-Base interactions energy: -40.305 where: short stacking energy: -40.305 Base-Backbone interact. energy: 0.229 local terms energy: -65.043155 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -86.077154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.077154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.077154 (E_RNA) where: Base-Base interactions energy: -30.121 where: short stacking energy: -26.531 Base-Backbone interact. energy: -0.068 local terms energy: -55.888520 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: 1.873 tors. eta vs tors. theta energy: 6.159 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: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -449.945870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.945870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.945870 (E_RNA) where: Base-Base interactions energy: -322.623 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.065 local terms energy: -128.129294 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -399.568142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.568142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.568142 (E_RNA) where: Base-Base interactions energy: -273.014 where: short stacking energy: -112.732 Base-Backbone interact. energy: -0.625 local terms energy: -125.929385 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -28.215 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: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -385.962816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.962816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.962816 (E_RNA) where: Base-Base interactions energy: -269.333 where: short stacking energy: -103.929 Base-Backbone interact. energy: 0.243 local terms energy: -116.873753 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -308.245452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.245452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.245452 (E_RNA) where: Base-Base interactions energy: -206.437 where: short stacking energy: -81.030 Base-Backbone interact. energy: -1.141 local terms energy: -100.667524 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -18.350 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: 7 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -256.338620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.338620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.338620 (E_RNA) where: Base-Base interactions energy: -160.491 where: short stacking energy: -73.633 Base-Backbone interact. energy: -0.460 local terms energy: -95.388530 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -15.243 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: 5 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -210.243578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.243578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.243578 (E_RNA) where: Base-Base interactions energy: -132.703 where: short stacking energy: -50.427 Base-Backbone interact. energy: 0.099 local terms energy: -77.639668 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -119.483645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.483645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.483645 (E_RNA) where: Base-Base interactions energy: -53.656 where: short stacking energy: -37.782 Base-Backbone interact. energy: -0.766 local terms energy: -65.061639 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -1.576 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -106.279681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.279681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.279681 (E_RNA) where: Base-Base interactions energy: -33.949 where: short stacking energy: -30.755 Base-Backbone interact. energy: -0.353 local terms energy: -72.434489 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: 8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -444.147445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.147445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.147445 (E_RNA) where: Base-Base interactions energy: -324.432 where: short stacking energy: -114.172 Base-Backbone interact. energy: 0.114 local terms energy: -119.829256 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -27.372 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: 8 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -398.023709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.023709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.023709 (E_RNA) where: Base-Base interactions energy: -281.274 where: short stacking energy: -110.660 Base-Backbone interact. energy: -0.460 local terms energy: -118.164589 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -399.483468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.483468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.483468 (E_RNA) where: Base-Base interactions energy: -279.182 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.129 local terms energy: -120.172696 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -280.794080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.794080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.794080 (E_RNA) where: Base-Base interactions energy: -194.841 where: short stacking energy: -68.634 Base-Backbone interact. energy: -0.477 local terms energy: -85.475973 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -279.347593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.347593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.347593 (E_RNA) where: Base-Base interactions energy: -184.126 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.943 local terms energy: -94.277787 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -20.146 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: 5 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -225.902228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.902228 (E_RNA) where: Base-Base interactions energy: -149.059 where: short stacking energy: -66.355 Base-Backbone interact. energy: 0.467 local terms energy: -77.310656 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -123.356134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.356134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.356134 (E_RNA) where: Base-Base interactions energy: -41.452 where: short stacking energy: -24.216 Base-Backbone interact. energy: -0.461 local terms energy: -81.443140 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -109.067898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067898 (E_RNA) where: Base-Base interactions energy: -36.911 where: short stacking energy: -27.326 Base-Backbone interact. energy: 0.296 local terms energy: -72.452861 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: 3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -447.749010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.749010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.749010 (E_RNA) where: Base-Base interactions energy: -330.848 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.071 local terms energy: -116.830082 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.506 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: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -411.870981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.870981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.870981 (E_RNA) where: Base-Base interactions energy: -293.425 where: short stacking energy: -126.392 Base-Backbone interact. energy: -0.510 local terms energy: -117.935382 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -32.909 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: 8 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -386.005924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.005924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.005924 (E_RNA) where: Base-Base interactions energy: -276.581 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.282 local terms energy: -109.247835 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -289.030709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.030709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.030709 (E_RNA) where: Base-Base interactions energy: -192.376 where: short stacking energy: -67.087 Base-Backbone interact. energy: -1.516 local terms energy: -95.138979 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -254.515968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.515968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.515968 (E_RNA) where: Base-Base interactions energy: -163.939 where: short stacking energy: -66.720 Base-Backbone interact. energy: -1.122 local terms energy: -89.454802 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -215.995900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.995900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.995900 (E_RNA) where: Base-Base interactions energy: -127.626 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.203 local terms energy: -88.166374 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -10.414 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -108.271776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.271776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.271776 (E_RNA) where: Base-Base interactions energy: -37.024 where: short stacking energy: -29.816 Base-Backbone interact. energy: 1.499 local terms energy: -72.746860 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: 5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -97.886308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.886308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.886308 (E_RNA) where: Base-Base interactions energy: -33.284 where: short stacking energy: -22.690 Base-Backbone interact. energy: -0.984 local terms energy: -64.149022 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: 6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -438.345749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.345749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.345749 (E_RNA) where: Base-Base interactions energy: -327.084 where: short stacking energy: -119.920 Base-Backbone interact. energy: -0.385 local terms energy: -111.091817 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -413.728119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.728119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.728119 (E_RNA) where: Base-Base interactions energy: -295.140 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.324 local terms energy: -118.263644 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -30.982 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -392.577697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.577697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.577697 (E_RNA) where: Base-Base interactions energy: -273.512 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.283 local terms energy: -118.783063 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -281.768150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.768150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.768150 (E_RNA) where: Base-Base interactions energy: -184.332 where: short stacking energy: -84.498 Base-Backbone interact. energy: -0.203 local terms energy: -97.232890 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -19.458 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: 1 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -246.356745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.356745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.356745 (E_RNA) where: Base-Base interactions energy: -162.222 where: short stacking energy: -62.858 Base-Backbone interact. energy: -0.758 local terms energy: -83.376686 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -8.423 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: 5 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -215.657885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.657885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.657885 (E_RNA) where: Base-Base interactions energy: -129.574 where: short stacking energy: -60.078 Base-Backbone interact. energy: -0.537 local terms energy: -85.546412 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -16.724 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -131.978033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.978033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.978033 (E_RNA) where: Base-Base interactions energy: -56.822 where: short stacking energy: -43.810 Base-Backbone interact. energy: 1.544 local terms energy: -76.700847 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -106.679060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.679060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.679060 (E_RNA) where: Base-Base interactions energy: -42.484 where: short stacking energy: -26.817 Base-Backbone interact. energy: 4.134 local terms energy: -68.329437 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: 7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -452.973501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.973501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.973501 (E_RNA) where: Base-Base interactions energy: -328.979 where: short stacking energy: -120.357 Base-Backbone interact. energy: -0.173 local terms energy: -124.005753 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -400.445319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.445319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.445319 (E_RNA) where: Base-Base interactions energy: -277.022 where: short stacking energy: -110.254 Base-Backbone interact. energy: -0.150 local terms energy: -123.273352 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -420.528225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.528225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.528225 (E_RNA) where: Base-Base interactions energy: -289.599 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.837 local terms energy: -130.092430 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -277.747314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.747314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.747314 (E_RNA) where: Base-Base interactions energy: -185.022 where: short stacking energy: -70.363 Base-Backbone interact. energy: 1.734 local terms energy: -94.459303 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -276.736854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.736854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.736854 (E_RNA) where: Base-Base interactions energy: -194.316 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.958 local terms energy: -81.463166 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -2.253 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -235.876870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.876870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.876870 (E_RNA) where: Base-Base interactions energy: -128.670 where: short stacking energy: -60.003 Base-Backbone interact. energy: -0.288 local terms energy: -106.918434 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -114.010632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.010632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.010632 (E_RNA) where: Base-Base interactions energy: -51.603 where: short stacking energy: -38.515 Base-Backbone interact. energy: 0.605 local terms energy: -63.012429 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -90.653341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.653341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.653341 (E_RNA) where: Base-Base interactions energy: -36.985 where: short stacking energy: -26.066 Base-Backbone interact. energy: -1.482 local terms energy: -52.186205 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: 7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -456.465179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.465179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.465179 (E_RNA) where: Base-Base interactions energy: -345.781 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.078 local terms energy: -110.964517 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -22.984 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: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -405.711818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.711818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.711818 (E_RNA) where: Base-Base interactions energy: -281.083 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.342 local terms energy: -124.286872 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -419.699195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.699195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.699195 (E_RNA) where: Base-Base interactions energy: -291.095 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.014 local terms energy: -128.589990 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -18.835 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -300.837774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.837774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.837774 (E_RNA) where: Base-Base interactions energy: -214.454 where: short stacking energy: -89.806 Base-Backbone interact. energy: 1.279 local terms energy: -87.662474 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -280.555274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.555274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.555274 (E_RNA) where: Base-Base interactions energy: -187.627 where: short stacking energy: -75.667 Base-Backbone interact. energy: -1.658 local terms energy: -91.270023 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -225.801253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.801253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.801253 (E_RNA) where: Base-Base interactions energy: -133.789 where: short stacking energy: -70.924 Base-Backbone interact. energy: -0.037 local terms energy: -91.975123 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -103.824557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.824557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.824557 (E_RNA) where: Base-Base interactions energy: -28.815 where: short stacking energy: -28.815 Base-Backbone interact. energy: -0.366 local terms energy: -76.300048 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -88.903508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.903508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.903508 (E_RNA) where: Base-Base interactions energy: -22.974 where: short stacking energy: -21.690 Base-Backbone interact. energy: -0.560 local terms energy: -65.369612 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: 6.504 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -448.695891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.695891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.695891 (E_RNA) where: Base-Base interactions energy: -334.747 where: short stacking energy: -127.389 Base-Backbone interact. energy: -0.047 local terms energy: -114.485379 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -432.042477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.042477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.042477 (E_RNA) where: Base-Base interactions energy: -308.455 where: short stacking energy: -126.149 Base-Backbone interact. energy: -0.075 local terms energy: -123.512513 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -407.326194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.326194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.326194 (E_RNA) where: Base-Base interactions energy: -284.465 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.338 local terms energy: -122.522345 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -29.971 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: 1 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -299.123622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.123622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.123622 (E_RNA) where: Base-Base interactions energy: -200.096 where: short stacking energy: -77.982 Base-Backbone interact. energy: -1.121 local terms energy: -97.906626 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -14.245 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -297.270334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.270334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.270334 (E_RNA) where: Base-Base interactions energy: -204.746 where: short stacking energy: -81.716 Base-Backbone interact. energy: -1.103 local terms energy: -91.422170 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -213.832502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.832502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.832502 (E_RNA) where: Base-Base interactions energy: -126.603 where: short stacking energy: -56.178 Base-Backbone interact. energy: 3.339 local terms energy: -90.568731 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -7.689 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: 2 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -99.545326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.545326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.545326 (E_RNA) where: Base-Base interactions energy: -34.673 where: short stacking energy: -24.468 Base-Backbone interact. energy: 1.585 local terms energy: -66.457558 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: 4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -96.624600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.624600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.624600 (E_RNA) where: Base-Base interactions energy: -31.562 where: short stacking energy: -22.732 Base-Backbone interact. energy: 5.509 local terms energy: -72.312093 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: 10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -448.873456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.873456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.873456 (E_RNA) where: Base-Base interactions energy: -333.412 where: short stacking energy: -126.685 Base-Backbone interact. energy: -0.020 local terms energy: -115.674862 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -438.743057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.743057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.743057 (E_RNA) where: Base-Base interactions energy: -312.323 where: short stacking energy: -127.842 Base-Backbone interact. energy: -0.588 local terms energy: -125.832463 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -395.689146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.689146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.689146 (E_RNA) where: Base-Base interactions energy: -283.720 where: short stacking energy: -108.386 Base-Backbone interact. energy: -0.706 local terms energy: -111.263057 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -298.071726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.071726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.071726 (E_RNA) where: Base-Base interactions energy: -202.360 where: short stacking energy: -82.005 Base-Backbone interact. energy: 0.502 local terms energy: -96.213939 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -315.358372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.358372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.358372 (E_RNA) where: Base-Base interactions energy: -207.991 where: short stacking energy: -79.761 Base-Backbone interact. energy: -1.718 local terms energy: -105.649613 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -234.992526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.992526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.992526 (E_RNA) where: Base-Base interactions energy: -150.132 where: short stacking energy: -65.237 Base-Backbone interact. energy: -0.324 local terms energy: -84.535745 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -112.794930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.794930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.794930 (E_RNA) where: Base-Base interactions energy: -44.151 where: short stacking energy: -16.108 Base-Backbone interact. energy: -0.687 local terms energy: -68.520178 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: 5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -97.919692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.919692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.919692 (E_RNA) where: Base-Base interactions energy: -29.167 where: short stacking energy: -25.964 Base-Backbone interact. energy: 1.135 local terms energy: -69.887181 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.200 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: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -449.111148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.111148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.111148 (E_RNA) where: Base-Base interactions energy: -331.715 where: short stacking energy: -123.321 Base-Backbone interact. energy: -0.601 local terms energy: -117.139705 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -433.363406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.363406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.363406 (E_RNA) where: Base-Base interactions energy: -303.361 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.223 local terms energy: -129.778487 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -387.626709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.626709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.626709 (E_RNA) where: Base-Base interactions energy: -273.789 where: short stacking energy: -106.195 Base-Backbone interact. energy: 1.666 local terms energy: -115.503783 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -26.195 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: 7 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -318.476980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.476980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.476980 (E_RNA) where: Base-Base interactions energy: -220.768 where: short stacking energy: -90.959 Base-Backbone interact. energy: 1.365 local terms energy: -99.074299 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -268.544582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.544582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.544582 (E_RNA) where: Base-Base interactions energy: -178.116 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.347 local terms energy: -90.090359 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -202.116492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.116492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.116492 (E_RNA) where: Base-Base interactions energy: -116.865 where: short stacking energy: -50.802 Base-Backbone interact. energy: -1.282 local terms energy: -83.969914 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -117.820428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.820428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.820428 (E_RNA) where: Base-Base interactions energy: -38.998 where: short stacking energy: -30.152 Base-Backbone interact. energy: 0.772 local terms energy: -79.594710 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -93.044410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.044410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.044410 (E_RNA) where: Base-Base interactions energy: -31.130 where: short stacking energy: -26.532 Base-Backbone interact. energy: 0.006 local terms energy: -61.964772 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -444.518240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.518240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.518240 (E_RNA) where: Base-Base interactions energy: -306.810 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.096 local terms energy: -137.611661 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -36.222 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: 4 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -445.868525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.868525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.868525 (E_RNA) where: Base-Base interactions energy: -329.738 where: short stacking energy: -123.848 Base-Backbone interact. energy: -0.141 local terms energy: -116.067766 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -400.128422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.128422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.128422 (E_RNA) where: Base-Base interactions energy: -280.931 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.315 local terms energy: -118.882933 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -29.298 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -304.990118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.990118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.990118 (E_RNA) where: Base-Base interactions energy: -207.141 where: short stacking energy: -73.241 Base-Backbone interact. energy: -0.229 local terms energy: -97.620372 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -279.847401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.847401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.847401 (E_RNA) where: Base-Base interactions energy: -198.910 where: short stacking energy: -75.391 Base-Backbone interact. energy: 2.469 local terms energy: -83.406044 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -209.859826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.859826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.859826 (E_RNA) where: Base-Base interactions energy: -120.208 where: short stacking energy: -55.332 Base-Backbone interact. energy: 0.895 local terms energy: -90.546594 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -126.451129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.451129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.451129 (E_RNA) where: Base-Base interactions energy: -50.557 where: short stacking energy: -39.402 Base-Backbone interact. energy: -0.407 local terms energy: -75.497713 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -99.307478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.307478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.307478 (E_RNA) where: Base-Base interactions energy: -40.079 where: short stacking energy: -19.248 Base-Backbone interact. energy: -0.344 local terms energy: -58.884568 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -9.278 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: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -439.875065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.875065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.875065 (E_RNA) where: Base-Base interactions energy: -313.399 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.060 local terms energy: -126.416605 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -413.750001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.750001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.750001 (E_RNA) where: Base-Base interactions energy: -284.479 where: short stacking energy: -124.158 Base-Backbone interact. energy: -0.205 local terms energy: -129.065719 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.357 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: 4 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -431.259466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.259466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.259466 (E_RNA) where: Base-Base interactions energy: -313.334 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.242 local terms energy: -117.683175 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -26.988 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: 1 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -309.213071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.213071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213071 (E_RNA) where: Base-Base interactions energy: -205.097 where: short stacking energy: -78.329 Base-Backbone interact. energy: 2.859 local terms energy: -106.974728 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -316.466269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.466269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.466269 (E_RNA) where: Base-Base interactions energy: -214.557 where: short stacking energy: -97.583 Base-Backbone interact. energy: -0.401 local terms energy: -101.508040 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -22.533 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: 5 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -218.278829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.278829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.278829 (E_RNA) where: Base-Base interactions energy: -128.183 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.209 local terms energy: -89.886095 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -12.349 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: 6 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -103.965678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.965678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.965678 (E_RNA) where: Base-Base interactions energy: -36.198 where: short stacking energy: -18.426 Base-Backbone interact. energy: -0.652 local terms energy: -67.115992 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: 11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -116.156492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.156492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.156492 (E_RNA) where: Base-Base interactions energy: -48.597 where: short stacking energy: -38.225 Base-Backbone interact. energy: 0.543 local terms energy: -69.734917 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: 3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -423.040445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.040445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.040445 (E_RNA) where: Base-Base interactions energy: -300.657 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.229 local terms energy: -122.154684 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -20.616 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -438.642721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.642721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.642721 (E_RNA) where: Base-Base interactions energy: -310.994 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.047 local terms energy: -127.601295 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -422.462168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.462168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.462168 (E_RNA) where: Base-Base interactions energy: -318.926 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.039 local terms energy: -103.496463 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -302.730333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.730333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.730333 (E_RNA) where: Base-Base interactions energy: -204.980 where: short stacking energy: -79.276 Base-Backbone interact. energy: -0.487 local terms energy: -97.262634 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -12.489 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: 342 Temperature: 1.157143 Total energy: -328.394777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.394777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.394777 (E_RNA) where: Base-Base interactions energy: -217.955 where: short stacking energy: -91.377 Base-Backbone interact. energy: -0.557 local terms energy: -109.883258 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -212.713584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.713584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.713584 (E_RNA) where: Base-Base interactions energy: -120.849 where: short stacking energy: -63.850 Base-Backbone interact. energy: -0.175 local terms energy: -91.688645 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -98.284177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.284177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.284177 (E_RNA) where: Base-Base interactions energy: -31.551 where: short stacking energy: -31.551 Base-Backbone interact. energy: -0.015 local terms energy: -66.718558 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: 7.539 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: 342 Temperature: 1.350000 Total energy: -93.458308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.458308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.458308 (E_RNA) where: Base-Base interactions energy: -40.396 where: short stacking energy: -33.731 Base-Backbone interact. energy: 0.476 local terms energy: -54.359986 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: 2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -416.299242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.299242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.299242 (E_RNA) where: Base-Base interactions energy: -283.945 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.243 local terms energy: -132.111681 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -31.536 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: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -437.686073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.686073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686073 (E_RNA) where: Base-Base interactions energy: -312.786 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.240 local terms energy: -124.660087 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -423.744384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.744384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.744384 (E_RNA) where: Base-Base interactions energy: -318.604 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.023 local terms energy: -105.116788 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -330.899148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.899148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.899148 (E_RNA) where: Base-Base interactions energy: -229.276 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.301 local terms energy: -101.322428 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -310.481633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.481633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.481633 (E_RNA) where: Base-Base interactions energy: -217.127 where: short stacking energy: -82.207 Base-Backbone interact. energy: -0.523 local terms energy: -92.831498 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -187.078619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.078619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.078619 (E_RNA) where: Base-Base interactions energy: -111.356 where: short stacking energy: -49.416 Base-Backbone interact. energy: -0.214 local terms energy: -75.507783 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -96.811668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.811668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.811668 (E_RNA) where: Base-Base interactions energy: -24.753 where: short stacking energy: -24.289 Base-Backbone interact. energy: -0.828 local terms energy: -71.230325 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: 6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -112.738937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.738937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.738937 (E_RNA) where: Base-Base interactions energy: -36.537 where: short stacking energy: -30.963 Base-Backbone interact. energy: 1.588 local terms energy: -80.514591 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -441.841389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.841389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.841389 (E_RNA) where: Base-Base interactions energy: -322.654 where: short stacking energy: -130.701 Base-Backbone interact. energy: 0.251 local terms energy: -119.438015 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -34.911 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: 8 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -401.463897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.463897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.463897 (E_RNA) where: Base-Base interactions energy: -280.255 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.262 local terms energy: -120.947160 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -33.026 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: 4 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -436.526179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.526179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.526179 (E_RNA) where: Base-Base interactions energy: -318.334 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.308 local terms energy: -117.884059 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -319.618080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.618080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.618080 (E_RNA) where: Base-Base interactions energy: -210.241 where: short stacking energy: -95.198 Base-Backbone interact. energy: -0.714 local terms energy: -108.663686 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -320.908653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.908653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.908653 (E_RNA) where: Base-Base interactions energy: -221.816 where: short stacking energy: -81.084 Base-Backbone interact. energy: 0.522 local terms energy: -99.614611 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -200.022121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.022121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.022121 (E_RNA) where: Base-Base interactions energy: -114.340 where: short stacking energy: -53.286 Base-Backbone interact. energy: -1.531 local terms energy: -84.150531 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -97.099597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.099597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.099597 (E_RNA) where: Base-Base interactions energy: -27.149 where: short stacking energy: -22.809 Base-Backbone interact. energy: -1.277 local terms energy: -68.777884 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -93.076403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.076403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.076403 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -28.675 Base-Backbone interact. energy: -0.494 local terms energy: -52.782894 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: 6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -447.241521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.241521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.241521 (E_RNA) where: Base-Base interactions energy: -311.377 where: short stacking energy: -132.691 Base-Backbone interact. energy: -0.399 local terms energy: -135.465624 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -435.852497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.852497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.852497 (E_RNA) where: Base-Base interactions energy: -327.584 where: short stacking energy: -116.294 Base-Backbone interact. energy: -0.370 local terms energy: -107.898596 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -396.550829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.550829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.550829 (E_RNA) where: Base-Base interactions energy: -279.027 where: short stacking energy: -108.943 Base-Backbone interact. energy: -0.360 local terms energy: -117.390077 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -309.625384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.625384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.625384 (E_RNA) where: Base-Base interactions energy: -207.079 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.688 local terms energy: -101.858380 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -13.815 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: 7 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -313.635460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.635460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.635460 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -83.275 Base-Backbone interact. energy: -0.213 local terms energy: -98.925830 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -215.215566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.215566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.215566 (E_RNA) where: Base-Base interactions energy: -118.080 where: short stacking energy: -66.076 Base-Backbone interact. energy: 0.284 local terms energy: -97.419456 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -21.163 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: 6 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -110.954319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.954319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.954319 (E_RNA) where: Base-Base interactions energy: -35.745 where: short stacking energy: -35.737 Base-Backbone interact. energy: 0.243 local terms energy: -75.451867 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -87.505480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.505480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.505480 (E_RNA) where: Base-Base interactions energy: -19.716 where: short stacking energy: -19.716 Base-Backbone interact. energy: -0.214 local terms energy: -69.343024 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: 2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -444.983352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.983352 (E_RNA) where: Base-Base interactions energy: -313.397 where: short stacking energy: -125.780 Base-Backbone interact. energy: 0.117 local terms energy: -131.703830 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -435.103209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.103209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.103209 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -121.525 Base-Backbone interact. energy: -0.654 local terms energy: -104.106283 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -400.690679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.690679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.690679 (E_RNA) where: Base-Base interactions energy: -279.887 where: short stacking energy: -108.184 Base-Backbone interact. energy: 0.435 local terms energy: -121.237856 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -297.172316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.172316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.172316 (E_RNA) where: Base-Base interactions energy: -205.640 where: short stacking energy: -77.346 Base-Backbone interact. energy: 1.171 local terms energy: -92.702716 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -315.299427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.299427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.299427 (E_RNA) where: Base-Base interactions energy: -216.122 where: short stacking energy: -96.613 Base-Backbone interact. energy: -1.016 local terms energy: -98.160959 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -195.869595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.869595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.869595 (E_RNA) where: Base-Base interactions energy: -118.340 where: short stacking energy: -58.566 Base-Backbone interact. energy: -1.608 local terms energy: -75.921919 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.017 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -93.154422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.154422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.154422 (E_RNA) where: Base-Base interactions energy: -20.795 where: short stacking energy: -19.958 Base-Backbone interact. energy: -0.333 local terms energy: -72.027161 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: 4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -106.528362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.528362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.528362 (E_RNA) where: Base-Base interactions energy: -44.907 where: short stacking energy: -39.885 Base-Backbone interact. energy: -0.367 local terms energy: -61.442543 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -3.955 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -456.954358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.954358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.954358 (E_RNA) where: Base-Base interactions energy: -318.895 where: short stacking energy: -129.051 Base-Backbone interact. energy: -0.939 local terms energy: -137.120377 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -36.447 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: 4 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -430.460179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.460179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.460179 (E_RNA) where: Base-Base interactions energy: -317.245 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.382 local terms energy: -112.832358 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -25.914 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -405.385983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.385983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.385983 (E_RNA) where: Base-Base interactions energy: -284.708 where: short stacking energy: -113.692 Base-Backbone interact. energy: -1.148 local terms energy: -119.529181 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -284.848230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.848230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.848230 (E_RNA) where: Base-Base interactions energy: -186.792 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.874 local terms energy: -97.182392 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -12.146 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: 1 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -295.244008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.244008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.244008 (E_RNA) where: Base-Base interactions energy: -195.287 where: short stacking energy: -70.914 Base-Backbone interact. energy: 4.347 local terms energy: -104.303384 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -185.940589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.940589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.940589 (E_RNA) where: Base-Base interactions energy: -101.683 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.935 local terms energy: -83.583788 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -129.173028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.173028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.173028 (E_RNA) where: Base-Base interactions energy: -44.010 where: short stacking energy: -33.857 Base-Backbone interact. energy: 0.780 local terms energy: -85.943524 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: 0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -124.211230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.211230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.211230 (E_RNA) where: Base-Base interactions energy: -49.124 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.964 local terms energy: -74.123074 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: 4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -443.883906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.883906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.883906 (E_RNA) where: Base-Base interactions energy: -316.220 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.131 local terms energy: -127.533076 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -432.847338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.847338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.847338 (E_RNA) where: Base-Base interactions energy: -312.111 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.102 local terms energy: -121.194794 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -395.092421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.092421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.092421 (E_RNA) where: Base-Base interactions energy: -281.433 where: short stacking energy: -107.136 Base-Backbone interact. energy: -0.790 local terms energy: -112.869663 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -295.330923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.330923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.330923 (E_RNA) where: Base-Base interactions energy: -192.422 where: short stacking energy: -79.216 Base-Backbone interact. energy: -0.618 local terms energy: -102.581854 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -15.894 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: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -271.739829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.739829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.739829 (E_RNA) where: Base-Base interactions energy: -187.657 where: short stacking energy: -64.435 Base-Backbone interact. energy: 1.300 local terms energy: -85.383211 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -194.098527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.098527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.098527 (E_RNA) where: Base-Base interactions energy: -114.343 where: short stacking energy: -51.060 Base-Backbone interact. energy: -0.287 local terms energy: -80.180586 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -107.341375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.341375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.341375 (E_RNA) where: Base-Base interactions energy: -32.399 where: short stacking energy: -32.153 Base-Backbone interact. energy: -0.646 local terms energy: -74.295919 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -119.768002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.768002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.768002 (E_RNA) where: Base-Base interactions energy: -41.294 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.964 local terms energy: -77.509725 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -461.314972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.314972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.314972 (E_RNA) where: Base-Base interactions energy: -328.509 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.563 local terms energy: -132.242804 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -39.950 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: 4 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -433.838925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.838925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.838925 (E_RNA) where: Base-Base interactions energy: -314.125 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.128 local terms energy: -120.265543 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -17.125 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: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -391.626279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.626279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.626279 (E_RNA) where: Base-Base interactions energy: -274.279 where: short stacking energy: -106.110 Base-Backbone interact. energy: -0.634 local terms energy: -116.713573 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -306.345818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.345818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.345818 (E_RNA) where: Base-Base interactions energy: -202.763 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.129 local terms energy: -103.453261 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.774 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: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -266.811095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.811095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.811095 (E_RNA) where: Base-Base interactions energy: -181.077 where: short stacking energy: -71.939 Base-Backbone interact. energy: 1.616 local terms energy: -87.349959 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -11.054 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: 5 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -209.531602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.531602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.531602 (E_RNA) where: Base-Base interactions energy: -123.601 where: short stacking energy: -46.004 Base-Backbone interact. energy: -0.904 local terms energy: -85.026761 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -116.044222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.044222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.044222 (E_RNA) where: Base-Base interactions energy: -38.668 where: short stacking energy: -23.936 Base-Backbone interact. energy: -0.348 local terms energy: -77.027950 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: 4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -106.368380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.368380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.368380 (E_RNA) where: Base-Base interactions energy: -34.668 where: short stacking energy: -24.180 Base-Backbone interact. energy: -2.508 local terms energy: -69.193112 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -444.848371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.848371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.848371 (E_RNA) where: Base-Base interactions energy: -328.134 where: short stacking energy: -123.038 Base-Backbone interact. energy: -0.147 local terms energy: -116.567436 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -28.351 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: 3 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -442.421039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.421039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.421039 (E_RNA) where: Base-Base interactions energy: -312.840 where: short stacking energy: -127.159 Base-Backbone interact. energy: -0.215 local terms energy: -129.365431 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -391.486809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.486809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.486809 (E_RNA) where: Base-Base interactions energy: -278.145 where: short stacking energy: -111.770 Base-Backbone interact. energy: -0.630 local terms energy: -112.711684 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -10.242 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: 7 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -303.480350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.480350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.480350 (E_RNA) where: Base-Base interactions energy: -195.863 where: short stacking energy: -87.022 Base-Backbone interact. energy: 0.694 local terms energy: -108.311694 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -305.047947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.047947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.047947 (E_RNA) where: Base-Base interactions energy: -206.504 where: short stacking energy: -77.696 Base-Backbone interact. energy: -1.532 local terms energy: -97.011659 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -219.875360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.875360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.875360 (E_RNA) where: Base-Base interactions energy: -134.243 where: short stacking energy: -70.501 Base-Backbone interact. energy: 2.587 local terms energy: -88.219392 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -128.739318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.739318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.739318 (E_RNA) where: Base-Base interactions energy: -53.010 where: short stacking energy: -35.080 Base-Backbone interact. energy: -0.840 local terms energy: -74.888933 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -99.306545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.306545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.306545 (E_RNA) where: Base-Base interactions energy: -25.744 where: short stacking energy: -21.372 Base-Backbone interact. energy: -0.864 local terms energy: -72.699100 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -12.929 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -446.688553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.688553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.688553 (E_RNA) where: Base-Base interactions energy: -329.162 where: short stacking energy: -125.820 Base-Backbone interact. energy: -0.162 local terms energy: -117.364840 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -435.259662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.259662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.259662 (E_RNA) where: Base-Base interactions energy: -300.536 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.553 local terms energy: -134.169809 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -389.852817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.852817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.852817 (E_RNA) where: Base-Base interactions energy: -272.290 where: short stacking energy: -111.538 Base-Backbone interact. energy: -1.372 local terms energy: -116.191373 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -28.837 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: 1 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -307.785829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.785829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.785829 (E_RNA) where: Base-Base interactions energy: -213.235 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.101 local terms energy: -94.450086 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -298.819040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.819040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.819040 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.197 local terms energy: -95.159253 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -197.600388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.600388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.600388 (E_RNA) where: Base-Base interactions energy: -110.540 where: short stacking energy: -53.486 Base-Backbone interact. energy: -0.812 local terms energy: -86.247943 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -13.679 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -161.054081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.054081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.054081 (E_RNA) where: Base-Base interactions energy: -86.019 where: short stacking energy: -49.093 Base-Backbone interact. energy: -1.339 local terms energy: -73.695914 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -9.298 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -90.700281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.700281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.700281 (E_RNA) where: Base-Base interactions energy: -35.613 where: short stacking energy: -28.007 Base-Backbone interact. energy: 0.766 local terms energy: -55.999362 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: 10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -453.210985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.210985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.210985 (E_RNA) where: Base-Base interactions energy: -330.703 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.278 local terms energy: -122.230201 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -28.844 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: 3 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -438.616658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.616658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.616658 (E_RNA) where: Base-Base interactions energy: -305.834 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.007 local terms energy: -132.776033 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -37.970 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: 8 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -401.404893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.404893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.404893 (E_RNA) where: Base-Base interactions energy: -288.942 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.511 local terms energy: -111.951125 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.295 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -328.595205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.595205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.595205 (E_RNA) where: Base-Base interactions energy: -219.950 where: short stacking energy: -87.617 Base-Backbone interact. energy: -2.032 local terms energy: -106.612566 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -309.041015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.041015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.041015 (E_RNA) where: Base-Base interactions energy: -197.902 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.418 local terms energy: -110.720444 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -220.115647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.115647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.115647 (E_RNA) where: Base-Base interactions energy: -130.495 where: short stacking energy: -52.805 Base-Backbone interact. energy: 0.696 local terms energy: -90.316709 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -7.539 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: 6 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -153.021608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.021608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.021608 (E_RNA) where: Base-Base interactions energy: -76.671 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.472 local terms energy: -75.878194 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -120.514019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.514019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.514019 (E_RNA) where: Base-Base interactions energy: -34.391 where: short stacking energy: -32.027 Base-Backbone interact. energy: -0.313 local terms energy: -86.423525 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -446.687246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.687246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.687246 (E_RNA) where: Base-Base interactions energy: -327.004 where: short stacking energy: -113.337 Base-Backbone interact. energy: -1.072 local terms energy: -118.739853 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -464.336758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.336758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.336758 (E_RNA) where: Base-Base interactions energy: -330.388 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.039 local terms energy: -133.909418 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -41.602 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: 8 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -381.079056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.079056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.079056 (E_RNA) where: Base-Base interactions energy: -267.826 where: short stacking energy: -102.915 Base-Backbone interact. energy: -0.399 local terms energy: -112.853681 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -14.716 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -359.503922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.503922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.503922 (E_RNA) where: Base-Base interactions energy: -254.189 where: short stacking energy: -93.529 Base-Backbone interact. energy: 2.357 local terms energy: -107.671549 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -19.396 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: 353 Temperature: 1.157143 Total energy: -299.220684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.220684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.220684 (E_RNA) where: Base-Base interactions energy: -191.098 where: short stacking energy: -75.793 Base-Backbone interact. energy: -0.360 local terms energy: -107.762454 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -20.039 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: 353 Temperature: 1.221429 Total energy: -206.763691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.763691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.763691 (E_RNA) where: Base-Base interactions energy: -125.321 where: short stacking energy: -61.891 Base-Backbone interact. energy: 0.192 local terms energy: -81.635260 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -101.160458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.160458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.160458 (E_RNA) where: Base-Base interactions energy: -43.235 where: short stacking energy: -42.718 Base-Backbone interact. energy: -0.382 local terms energy: -57.544088 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: 5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -99.059269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.059269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.059269 (E_RNA) where: Base-Base interactions energy: -30.100 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.931 local terms energy: -68.028159 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -487.099999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.099999 (E_RNA) where: Base-Base interactions energy: -347.036 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.093 local terms energy: -139.971419 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -434.630559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.630559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.630559 (E_RNA) where: Base-Base interactions energy: -314.762 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.186 local terms energy: -119.682416 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -378.794358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.794358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.794358 (E_RNA) where: Base-Base interactions energy: -260.089 where: short stacking energy: -100.960 Base-Backbone interact. energy: -1.049 local terms energy: -118.019560 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -342.284413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.284413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.284413 (E_RNA) where: Base-Base interactions energy: -237.339 where: short stacking energy: -87.523 Base-Backbone interact. energy: 0.121 local terms energy: -105.066230 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -305.502859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.502859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.502859 (E_RNA) where: Base-Base interactions energy: -214.219 where: short stacking energy: -83.326 Base-Backbone interact. energy: -0.107 local terms energy: -91.177157 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -180.085080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.085080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.085080 (E_RNA) where: Base-Base interactions energy: -108.751 where: short stacking energy: -52.518 Base-Backbone interact. energy: 1.366 local terms energy: -72.700948 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -2.537 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: 2 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -114.314214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.314214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.314214 (E_RNA) where: Base-Base interactions energy: -37.917 where: short stacking energy: -24.084 Base-Backbone interact. energy: 3.153 local terms energy: -79.550777 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: 1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -103.044981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.044981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.044981 (E_RNA) where: Base-Base interactions energy: -34.499 where: short stacking energy: -22.905 Base-Backbone interact. energy: -0.349 local terms energy: -69.300711 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: 2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -485.979220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979220 (E_RNA) where: Base-Base interactions energy: -352.018 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.002 local terms energy: -133.959397 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -41.777 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: 4 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -438.216565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.216565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.216565 (E_RNA) where: Base-Base interactions energy: -322.368 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.106 local terms energy: -116.324464 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -383.883253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.883253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.883253 (E_RNA) where: Base-Base interactions energy: -271.919 where: short stacking energy: -102.416 Base-Backbone interact. energy: -0.542 local terms energy: -111.422552 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -309.361650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.361650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.361650 (E_RNA) where: Base-Base interactions energy: -195.261 where: short stacking energy: -82.882 Base-Backbone interact. energy: -0.468 local terms energy: -113.632264 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -331.514517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.514517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.514517 (E_RNA) where: Base-Base interactions energy: -243.132 where: short stacking energy: -86.776 Base-Backbone interact. energy: 0.118 local terms energy: -88.500453 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -160.108370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.108370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.108370 (E_RNA) where: Base-Base interactions energy: -91.101 where: short stacking energy: -48.058 Base-Backbone interact. energy: -1.183 local terms energy: -67.824924 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -2.434 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -114.330504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.330504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.330504 (E_RNA) where: Base-Base interactions energy: -45.825 where: short stacking energy: -19.125 Base-Backbone interact. energy: -0.573 local terms energy: -69.745718 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: 2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -90.639723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.639723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.639723 (E_RNA) where: Base-Base interactions energy: -35.394 where: short stacking energy: -24.718 Base-Backbone interact. energy: -0.340 local terms energy: -54.906037 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: 5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -504.062400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.062400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.062400 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.049 local terms energy: -139.563769 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -437.422644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.422644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.422644 (E_RNA) where: Base-Base interactions energy: -328.949 where: short stacking energy: -119.088 Base-Backbone interact. energy: 2.513 local terms energy: -111.387998 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -378.099870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.099870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.099870 (E_RNA) where: Base-Base interactions energy: -263.966 where: short stacking energy: -106.357 Base-Backbone interact. energy: -0.064 local terms energy: -115.824284 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -323.511045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.511045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.511045 (E_RNA) where: Base-Base interactions energy: -222.763 where: short stacking energy: -95.920 Base-Backbone interact. energy: -1.036 local terms energy: -99.712756 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -336.307798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.307798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.307798 (E_RNA) where: Base-Base interactions energy: -239.707 where: short stacking energy: -90.240 Base-Backbone interact. energy: 0.990 local terms energy: -97.591537 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -19.205 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: 5 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -158.150056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.150056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.150056 (E_RNA) where: Base-Base interactions energy: -82.805 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.492 local terms energy: -77.345935 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -13.865 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: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -98.873420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.873420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.873420 (E_RNA) where: Base-Base interactions energy: -38.881 where: short stacking energy: -30.720 Base-Backbone interact. energy: 1.360 local terms energy: -61.351995 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -107.703389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.703389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.703389 (E_RNA) where: Base-Base interactions energy: -49.558 where: short stacking energy: -26.785 Base-Backbone interact. energy: 0.132 local terms energy: -58.277428 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: 6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -518.803965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.803965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.803965 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.001 local terms energy: -141.751576 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -41.184 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: 357 Temperature: 0.964286 Total energy: -457.161511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.161511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.161511 (E_RNA) where: Base-Base interactions energy: -337.632 where: short stacking energy: -127.746 Base-Backbone interact. energy: 0.994 local terms energy: -120.523916 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -32.579 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -380.598030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.598030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.598030 (E_RNA) where: Base-Base interactions energy: -260.459 where: short stacking energy: -105.888 Base-Backbone interact. energy: 1.684 local terms energy: -121.935021 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.594 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: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -340.725595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.725595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.725595 (E_RNA) where: Base-Base interactions energy: -241.267 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.526 local terms energy: -98.933051 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.472 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -302.418093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.418093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.418093 (E_RNA) where: Base-Base interactions energy: -200.328 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.877 local terms energy: -101.213312 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -110.908112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.908112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.908112 (E_RNA) where: Base-Base interactions energy: -42.832 where: short stacking energy: -41.972 Base-Backbone interact. energy: 1.168 local terms energy: -69.244153 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -136.609573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.609573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.609573 (E_RNA) where: Base-Base interactions energy: -71.009 where: short stacking energy: -38.334 Base-Backbone interact. energy: -2.245 local terms energy: -63.355829 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -95.243090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.243090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.243090 (E_RNA) where: Base-Base interactions energy: -34.575 where: short stacking energy: -25.659 Base-Backbone interact. energy: -0.576 local terms energy: -60.092137 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: 6.997 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: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -513.401780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.401780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.401780 (E_RNA) where: Base-Base interactions energy: -368.041 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.029 local terms energy: -145.331724 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.769 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -442.456569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.456569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.456569 (E_RNA) where: Base-Base interactions energy: -319.908 where: short stacking energy: -114.780 Base-Backbone interact. energy: -0.644 local terms energy: -121.903914 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -30.351 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: 8 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -388.416638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416638 (E_RNA) where: Base-Base interactions energy: -278.222 where: short stacking energy: -104.289 Base-Backbone interact. energy: 1.093 local terms energy: -112.102107 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -327.194443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.194443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.194443 (E_RNA) where: Base-Base interactions energy: -229.369 where: short stacking energy: -87.653 Base-Backbone interact. energy: -1.828 local terms energy: -95.997497 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -306.853345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.853345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.853345 (E_RNA) where: Base-Base interactions energy: -201.270 where: short stacking energy: -85.899 Base-Backbone interact. energy: -1.477 local terms energy: -104.106405 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -112.138814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.138814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.138814 (E_RNA) where: Base-Base interactions energy: -44.691 where: short stacking energy: -35.333 Base-Backbone interact. energy: -0.145 local terms energy: -67.882440 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: 9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -145.154578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.154578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.154578 (E_RNA) where: Base-Base interactions energy: -80.772 where: short stacking energy: -49.267 Base-Backbone interact. energy: -0.485 local terms energy: -63.897692 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: 1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -94.093467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.093467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.093467 (E_RNA) where: Base-Base interactions energy: -24.215 where: short stacking energy: -16.035 Base-Backbone interact. energy: -0.556 local terms energy: -69.321891 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -20.323 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -509.197293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.197293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.197293 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.157 local terms energy: -130.238100 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -438.921883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.921883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.921883 (E_RNA) where: Base-Base interactions energy: -322.276 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.286 local terms energy: -116.359860 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -388.625946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.625946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.625946 (E_RNA) where: Base-Base interactions energy: -269.868 where: short stacking energy: -103.892 Base-Backbone interact. energy: -0.110 local terms energy: -120.177342 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -328.162091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.162091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.162091 (E_RNA) where: Base-Base interactions energy: -223.629 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.500 local terms energy: -104.032703 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -300.418777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.418777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.418777 (E_RNA) where: Base-Base interactions energy: -200.538 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.508 local terms energy: -99.372331 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -169.775288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.775288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.775288 (E_RNA) where: Base-Base interactions energy: -95.057 where: short stacking energy: -42.417 Base-Backbone interact. energy: 2.686 local terms energy: -77.404315 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -112.339928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.339928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.339928 (E_RNA) where: Base-Base interactions energy: -34.033 where: short stacking energy: -34.025 Base-Backbone interact. energy: 1.852 local terms energy: -80.159269 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -103.407531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.407531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.407531 (E_RNA) where: Base-Base interactions energy: -34.741 where: short stacking energy: -31.956 Base-Backbone interact. energy: -0.595 local terms energy: -68.071366 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -2.390 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -514.071465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.071465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.071465 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.096 local terms energy: -139.205135 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -439.852581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.852581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.852581 (E_RNA) where: Base-Base interactions energy: -326.128 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.093 local terms energy: -113.632314 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -399.600864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.600864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.600864 (E_RNA) where: Base-Base interactions energy: -275.378 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.404 local terms energy: -124.125050 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -334.829824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.829824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.829824 (E_RNA) where: Base-Base interactions energy: -235.023 where: short stacking energy: -79.205 Base-Backbone interact. energy: 0.562 local terms energy: -100.369625 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -301.971232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.971232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.971232 (E_RNA) where: Base-Base interactions energy: -203.923 where: short stacking energy: -83.845 Base-Backbone interact. energy: -1.174 local terms energy: -96.874097 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -176.629337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.629337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.629337 (E_RNA) where: Base-Base interactions energy: -100.069 where: short stacking energy: -44.722 Base-Backbone interact. energy: -0.040 local terms energy: -78.959420 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -108.301522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.301522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.301522 (E_RNA) where: Base-Base interactions energy: -42.659 where: short stacking energy: -32.442 Base-Backbone interact. energy: -0.099 local terms energy: -66.980789 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: 4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -104.211602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.211602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.211602 (E_RNA) where: Base-Base interactions energy: -35.828 where: short stacking energy: -35.126 Base-Backbone interact. energy: 1.628 local terms energy: -70.404886 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: 3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -503.811435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.811435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.811435 (E_RNA) where: Base-Base interactions energy: -365.418 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.004 local terms energy: -138.389464 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -443.747720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.747720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.747720 (E_RNA) where: Base-Base interactions energy: -331.202 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.150 local terms energy: -112.396509 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -390.455922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.455922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.455922 (E_RNA) where: Base-Base interactions energy: -276.898 where: short stacking energy: -109.151 Base-Backbone interact. energy: -0.407 local terms energy: -113.427548 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -342.604098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.604098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.604098 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -87.229 Base-Backbone interact. energy: 3.187 local terms energy: -103.632885 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -304.130689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.130689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.130689 (E_RNA) where: Base-Base interactions energy: -206.800 where: short stacking energy: -92.032 Base-Backbone interact. energy: 0.171 local terms energy: -97.501515 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -18.618 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: 5 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -160.606360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.606360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.606360 (E_RNA) where: Base-Base interactions energy: -80.091 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.801 local terms energy: -79.714580 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -119.047095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.047095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.047095 (E_RNA) where: Base-Base interactions energy: -44.788 where: short stacking energy: -35.304 Base-Backbone interact. energy: 4.936 local terms energy: -79.806906 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -82.570419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.570419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.570419 (E_RNA) where: Base-Base interactions energy: -28.737 where: short stacking energy: -18.734 Base-Backbone interact. energy: 0.361 local terms energy: -55.060459 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: 8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -517.257314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.257314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.257314 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.026 local terms energy: -140.600932 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -41.117 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: 4 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -444.874784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.874784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.874784 (E_RNA) where: Base-Base interactions energy: -329.591 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.315 local terms energy: -114.969407 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -28.328 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: 362 Temperature: 1.028571 Total energy: -346.651268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.651268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.651268 (E_RNA) where: Base-Base interactions energy: -240.454 where: short stacking energy: -87.490 Base-Backbone interact. energy: -0.218 local terms energy: -106.094566 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -381.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.736674 (E_RNA) where: Base-Base interactions energy: -268.555 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.182 local terms energy: -113.155418 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -302.793023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.793023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.793023 (E_RNA) where: Base-Base interactions energy: -191.181 where: short stacking energy: -79.477 Base-Backbone interact. energy: -0.863 local terms energy: -110.749248 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -168.930774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.930774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.930774 (E_RNA) where: Base-Base interactions energy: -91.329 where: short stacking energy: -56.463 Base-Backbone interact. energy: 1.753 local terms energy: -79.355566 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -100.871498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.871498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.871498 (E_RNA) where: Base-Base interactions energy: -21.870 where: short stacking energy: -18.513 Base-Backbone interact. energy: -0.899 local terms energy: -78.102167 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: 6.205 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -90.235492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.235492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.235492 (E_RNA) where: Base-Base interactions energy: -29.573 where: short stacking energy: -17.006 Base-Backbone interact. energy: -1.884 local terms energy: -58.778608 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: 8.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -502.897439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.897439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.897439 (E_RNA) where: Base-Base interactions energy: -365.547 where: short stacking energy: -137.837 Base-Backbone interact. energy: -0.056 local terms energy: -137.294325 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.809 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -427.747886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.747886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.747886 (E_RNA) where: Base-Base interactions energy: -310.204 where: short stacking energy: -109.375 Base-Backbone interact. energy: -0.117 local terms energy: -117.427300 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -352.320484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.320484 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -89.823 Base-Backbone interact. energy: 1.124 local terms energy: -104.322015 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -379.175601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.175601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.175601 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -108.171 Base-Backbone interact. energy: -0.175 local terms energy: -114.762547 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -30.610 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: 7 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -303.123435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.123435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.123435 (E_RNA) where: Base-Base interactions energy: -200.989 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.563 local terms energy: -101.571303 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -20.773 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: 6 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -119.459943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.459943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.459943 (E_RNA) where: Base-Base interactions energy: -39.389 where: short stacking energy: -34.597 Base-Backbone interact. energy: -0.396 local terms energy: -79.675000 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -14.098 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -138.668390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.668390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.668390 (E_RNA) where: Base-Base interactions energy: -69.855 where: short stacking energy: -32.820 Base-Backbone interact. energy: -0.623 local terms energy: -68.190596 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: 4.135 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: 363 Temperature: 1.350000 Total energy: -82.712358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.712358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.712358 (E_RNA) where: Base-Base interactions energy: -18.302 where: short stacking energy: -13.962 Base-Backbone interact. energy: -0.584 local terms energy: -63.826050 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: 10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -510.999675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.999675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.999675 (E_RNA) where: Base-Base interactions energy: -368.793 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.639 local terms energy: -141.567564 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -444.808820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.808820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.808820 (E_RNA) where: Base-Base interactions energy: -333.112 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.160 local terms energy: -111.537021 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -387.198026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.198026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.198026 (E_RNA) where: Base-Base interactions energy: -270.239 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.488 local terms energy: -116.471688 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -29.160 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: 1 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -342.318051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.318051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.318051 (E_RNA) where: Base-Base interactions energy: -242.877 where: short stacking energy: -87.264 Base-Backbone interact. energy: -1.055 local terms energy: -98.386640 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -303.344147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.344147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.344147 (E_RNA) where: Base-Base interactions energy: -198.542 where: short stacking energy: -92.470 Base-Backbone interact. energy: 0.035 local terms energy: -104.837106 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -118.254787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.254787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.254787 (E_RNA) where: Base-Base interactions energy: -48.390 where: short stacking energy: -33.564 Base-Backbone interact. energy: -0.376 local terms energy: -69.488954 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: 7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -168.504424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.504424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.504424 (E_RNA) where: Base-Base interactions energy: -92.877 where: short stacking energy: -42.424 Base-Backbone interact. energy: 0.056 local terms energy: -75.683956 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -9.884 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -89.778194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.778194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.778194 (E_RNA) where: Base-Base interactions energy: -28.267 where: short stacking energy: -18.665 Base-Backbone interact. energy: -2.122 local terms energy: -59.477431 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -14.258 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: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -505.791117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.791117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.791117 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.001 local terms energy: -128.870750 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.704 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -437.935298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.935298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.935298 (E_RNA) where: Base-Base interactions energy: -329.979 where: short stacking energy: -118.014 Base-Backbone interact. energy: 2.128 local terms energy: -110.083899 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -391.685766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.685766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.685766 (E_RNA) where: Base-Base interactions energy: -273.391 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.479 local terms energy: -119.301583 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -329.930286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.930286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.930286 (E_RNA) where: Base-Base interactions energy: -242.797 where: short stacking energy: -95.480 Base-Backbone interact. energy: 0.568 local terms energy: -87.701693 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -15.922 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: 365 Temperature: 1.157143 Total energy: -279.406351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.406351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.406351 (E_RNA) where: Base-Base interactions energy: -174.889 where: short stacking energy: -73.704 Base-Backbone interact. energy: -0.047 local terms energy: -104.999898 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -193.064235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.064235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.064235 (E_RNA) where: Base-Base interactions energy: -114.165 where: short stacking energy: -57.764 Base-Backbone interact. energy: -0.702 local terms energy: -78.702687 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -122.867649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.867649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.867649 (E_RNA) where: Base-Base interactions energy: -39.570 where: short stacking energy: -32.143 Base-Backbone interact. energy: -1.205 local terms energy: -82.603647 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -96.579511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.579511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.579511 (E_RNA) where: Base-Base interactions energy: -34.835 where: short stacking energy: -25.954 Base-Backbone interact. energy: -1.768 local terms energy: -59.976895 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: 4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -509.061111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.061111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.061111 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.006 local terms energy: -136.039846 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -41.392 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: 4 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -444.038877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.038877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.038877 (E_RNA) where: Base-Base interactions energy: -328.898 where: short stacking energy: -117.205 Base-Backbone interact. energy: -0.318 local terms energy: -114.918429 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.868 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: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -395.008676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.008676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.008676 (E_RNA) where: Base-Base interactions energy: -280.319 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.274 local terms energy: -114.951246 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -336.958428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.958428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.958428 (E_RNA) where: Base-Base interactions energy: -233.341 where: short stacking energy: -91.413 Base-Backbone interact. energy: -0.575 local terms energy: -103.041773 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -285.007485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.007485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.007485 (E_RNA) where: Base-Base interactions energy: -188.965 where: short stacking energy: -82.615 Base-Backbone interact. energy: -0.635 local terms energy: -95.407276 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -15.765 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: 5 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -202.995409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.995409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.995409 (E_RNA) where: Base-Base interactions energy: -105.206 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.563 local terms energy: -98.038279 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -108.160337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.160337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.160337 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -32.581 Base-Backbone interact. energy: 1.379 local terms energy: -73.703828 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: 2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -98.561866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.561866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.561866 (E_RNA) where: Base-Base interactions energy: -37.075 where: short stacking energy: -31.073 Base-Backbone interact. energy: 0.604 local terms energy: -62.091327 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -8.352 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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -508.886678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.886678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.886678 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.039 local terms energy: -132.235780 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -407.354643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.354643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.354643 (E_RNA) where: Base-Base interactions energy: -290.484 where: short stacking energy: -123.021 Base-Backbone interact. energy: -0.095 local terms energy: -116.774871 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -434.433772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.433772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.433772 (E_RNA) where: Base-Base interactions energy: -321.565 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.311 local terms energy: -112.558411 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -327.099853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.099853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.099853 (E_RNA) where: Base-Base interactions energy: -226.563 where: short stacking energy: -94.815 Base-Backbone interact. energy: -1.078 local terms energy: -99.458474 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -14.068 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: 367 Temperature: 1.157143 Total energy: -287.114559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.114559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.114559 (E_RNA) where: Base-Base interactions energy: -181.308 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.351 local terms energy: -105.455361 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -18.158 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: 5 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -212.746042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.746042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.746042 (E_RNA) where: Base-Base interactions energy: -127.938 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.369 local terms energy: -84.438822 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -12.685 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: 2 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -116.538581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.538581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.538581 (E_RNA) where: Base-Base interactions energy: -45.919 where: short stacking energy: -41.807 Base-Backbone interact. energy: -0.293 local terms energy: -73.199529 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -101.623142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.623142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.623142 (E_RNA) where: Base-Base interactions energy: -26.705 where: short stacking energy: -21.368 Base-Backbone interact. energy: -0.492 local terms energy: -74.425842 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -509.137464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.137464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.137464 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.131 local terms energy: -136.594711 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -397.781439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.781439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.781439 (E_RNA) where: Base-Base interactions energy: -279.210 where: short stacking energy: -111.222 Base-Backbone interact. energy: -0.046 local terms energy: -118.524964 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -33.123 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: 4 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -439.119779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.119779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.119779 (E_RNA) where: Base-Base interactions energy: -327.331 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.245 local terms energy: -111.806730 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -321.744255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.744255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.744255 (E_RNA) where: Base-Base interactions energy: -226.533 where: short stacking energy: -81.174 Base-Backbone interact. energy: 0.643 local terms energy: -95.855043 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -288.753690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.753690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.753690 (E_RNA) where: Base-Base interactions energy: -183.246 where: short stacking energy: -81.047 Base-Backbone interact. energy: -0.239 local terms energy: -105.268345 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -216.304337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.304337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.304337 (E_RNA) where: Base-Base interactions energy: -137.104 where: short stacking energy: -53.661 Base-Backbone interact. energy: -0.273 local terms energy: -79.075610 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -11.125 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: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -150.338192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.338192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.338192 (E_RNA) where: Base-Base interactions energy: -74.914 where: short stacking energy: -41.894 Base-Backbone interact. energy: 2.387 local terms energy: -78.138904 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -12.538 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: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -91.834996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.834996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.834996 (E_RNA) where: Base-Base interactions energy: -33.271 where: short stacking energy: -23.275 Base-Backbone interact. energy: -1.192 local terms energy: -57.371978 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: 8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -513.007546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.007546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.007546 (E_RNA) where: Base-Base interactions energy: -371.427 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.005 local terms energy: -141.575888 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -447.938799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.938799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.938799 (E_RNA) where: Base-Base interactions energy: -339.781 where: short stacking energy: -119.803 Base-Backbone interact. energy: -0.310 local terms energy: -108.568580 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -392.597157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.597157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.597157 (E_RNA) where: Base-Base interactions energy: -274.641 where: short stacking energy: -104.189 Base-Backbone interact. energy: 1.374 local terms energy: -119.329482 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -321.754368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.754368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.754368 (E_RNA) where: Base-Base interactions energy: -218.229 where: short stacking energy: -79.441 Base-Backbone interact. energy: 0.481 local terms energy: -104.006179 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -19.162 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -280.042490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.042490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.042490 (E_RNA) where: Base-Base interactions energy: -189.424 where: short stacking energy: -76.687 Base-Backbone interact. energy: -0.522 local terms energy: -90.095975 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -17.781 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: 5 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -227.555077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.555077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.555077 (E_RNA) where: Base-Base interactions energy: -138.979 where: short stacking energy: -72.118 Base-Backbone interact. energy: -0.148 local terms energy: -88.428456 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -11.439 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -115.623442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.623442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.623442 (E_RNA) where: Base-Base interactions energy: -52.912 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.318 local terms energy: -62.856001 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -0.075 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -107.678205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.678205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.678205 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -30.270 Base-Backbone interact. energy: 1.544 local terms energy: -69.839767 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: 4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -499.871622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.871622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871622 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.087 local terms energy: -129.801644 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -37.466 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: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -443.849504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.849504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.849504 (E_RNA) where: Base-Base interactions energy: -328.740 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.226 local terms energy: -115.635325 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -401.194521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.194521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.194521 (E_RNA) where: Base-Base interactions energy: -274.118 where: short stacking energy: -116.886 Base-Backbone interact. energy: -0.190 local terms energy: -129.120064 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -333.163331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.163331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.163331 (E_RNA) where: Base-Base interactions energy: -232.912 where: short stacking energy: -85.512 Base-Backbone interact. energy: 0.615 local terms energy: -100.866090 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -294.340173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.340173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.340173 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.075 local terms energy: -99.585545 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -220.961509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.961509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.961509 (E_RNA) where: Base-Base interactions energy: -130.652 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.216 local terms energy: -90.092890 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -110.672365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.672365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.672365 (E_RNA) where: Base-Base interactions energy: -37.142 where: short stacking energy: -29.536 Base-Backbone interact. energy: 3.403 local terms energy: -76.933326 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -17.088 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: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -91.296597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.296597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.296597 (E_RNA) where: Base-Base interactions energy: -30.188 where: short stacking energy: -27.194 Base-Backbone interact. energy: 0.143 local terms energy: -61.529736 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: 7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -496.455273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.455273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455273 (E_RNA) where: Base-Base interactions energy: -373.062 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.060 local terms energy: -123.333895 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -449.645151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.645151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.645151 (E_RNA) where: Base-Base interactions energy: -327.538 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.437 local terms energy: -121.670383 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -390.827585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.827585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.827585 (E_RNA) where: Base-Base interactions energy: -269.625 where: short stacking energy: -111.321 Base-Backbone interact. energy: -0.118 local terms energy: -121.349153 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -325.491197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.491197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.491197 (E_RNA) where: Base-Base interactions energy: -221.801 where: short stacking energy: -89.559 Base-Backbone interact. energy: -0.433 local terms energy: -103.257433 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -18.259 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: 7 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -291.551265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.551265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.551265 (E_RNA) where: Base-Base interactions energy: -192.481 where: short stacking energy: -81.227 Base-Backbone interact. energy: 0.291 local terms energy: -99.360612 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -216.638278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.638278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.638278 (E_RNA) where: Base-Base interactions energy: -130.658 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.450 local terms energy: -85.530498 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -101.603578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.603578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.603578 (E_RNA) where: Base-Base interactions energy: -32.020 where: short stacking energy: -28.451 Base-Backbone interact. energy: -0.362 local terms energy: -69.221267 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: 6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -103.991726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.991726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.991726 (E_RNA) where: Base-Base interactions energy: -32.252 where: short stacking energy: -28.787 Base-Backbone interact. energy: 0.679 local terms energy: -72.418918 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: 3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -504.052165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.052165 (E_RNA) where: Base-Base interactions energy: -374.088 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.005 local terms energy: -129.958997 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -447.786393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.786393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.786393 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -115.694 Base-Backbone interact. energy: -1.759 local terms energy: -108.224177 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -13.335 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: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -347.930734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.930734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.930734 (E_RNA) where: Base-Base interactions energy: -232.266 where: short stacking energy: -91.289 Base-Backbone interact. energy: 0.276 local terms energy: -115.940579 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -376.350012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.350012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.350012 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.242 local terms energy: -119.960212 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -220.017741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.017741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.017741 (E_RNA) where: Base-Base interactions energy: -125.591 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.292 local terms energy: -94.424894 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -240.223158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.223158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.223158 (E_RNA) where: Base-Base interactions energy: -156.186 where: short stacking energy: -58.009 Base-Backbone interact. energy: -0.481 local terms energy: -83.555951 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -108.190768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.190768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.190768 (E_RNA) where: Base-Base interactions energy: -40.435 where: short stacking energy: -33.943 Base-Backbone interact. energy: 0.111 local terms energy: -67.867050 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -17.820 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -115.745491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.745491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.745491 (E_RNA) where: Base-Base interactions energy: -63.041 where: short stacking energy: -40.513 Base-Backbone interact. energy: -0.088 local terms energy: -52.631245 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -9.652 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: 5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -507.380352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.380352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.380352 (E_RNA) where: Base-Base interactions energy: -365.578 where: short stacking energy: -139.630 Base-Backbone interact. energy: -0.006 local terms energy: -141.796290 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -427.524384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.524384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.524384 (E_RNA) where: Base-Base interactions energy: -316.825 where: short stacking energy: -116.694 Base-Backbone interact. energy: -0.265 local terms energy: -110.434387 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -27.723 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -333.454276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.454276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.454276 (E_RNA) where: Base-Base interactions energy: -224.870 where: short stacking energy: -90.839 Base-Backbone interact. energy: -0.939 local terms energy: -107.645738 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -17.227 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: 373 Temperature: 1.092857 Total energy: -396.818227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.818227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.818227 (E_RNA) where: Base-Base interactions energy: -277.844 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.361 local terms energy: -118.613005 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -205.203449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.203449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.203449 (E_RNA) where: Base-Base interactions energy: -117.057 where: short stacking energy: -55.243 Base-Backbone interact. energy: -0.686 local terms energy: -87.717406 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -242.698178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.698178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.698178 (E_RNA) where: Base-Base interactions energy: -151.887 where: short stacking energy: -66.535 Base-Backbone interact. energy: -0.267 local terms energy: -90.544522 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -15.204 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -111.136073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.136073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.136073 (E_RNA) where: Base-Base interactions energy: -29.167 where: short stacking energy: -27.341 Base-Backbone interact. energy: -0.382 local terms energy: -81.587815 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -93.248639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.248639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.248639 (E_RNA) where: Base-Base interactions energy: -33.527 where: short stacking energy: -25.250 Base-Backbone interact. energy: -0.651 local terms energy: -59.071178 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: 7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -504.917724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.917724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.917724 (E_RNA) where: Base-Base interactions energy: -359.934 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.249 local terms energy: -144.734156 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -438.021396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.021396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.021396 (E_RNA) where: Base-Base interactions energy: -326.081 where: short stacking energy: -116.905 Base-Backbone interact. energy: -0.195 local terms energy: -111.745702 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -387.000077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.000077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.000077 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.464 local terms energy: -114.720144 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -333.122098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.122098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.122098 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -98.096 Base-Backbone interact. energy: 0.025 local terms energy: -106.043441 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -248.193987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.193987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.193987 (E_RNA) where: Base-Base interactions energy: -163.503 where: short stacking energy: -70.055 Base-Backbone interact. energy: 1.865 local terms energy: -86.556404 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -180.980076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.980076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.980076 (E_RNA) where: Base-Base interactions energy: -97.494 where: short stacking energy: -52.364 Base-Backbone interact. energy: -0.939 local terms energy: -82.847718 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -116.696806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.696806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.696806 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.168 local terms energy: -74.510587 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -91.781328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.781328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.781328 (E_RNA) where: Base-Base interactions energy: -26.039 where: short stacking energy: -21.370 Base-Backbone interact. energy: 1.616 local terms energy: -67.359126 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: 1.714 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -507.773319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.773319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.773319 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.024 local terms energy: -137.403607 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -39.785 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: 4 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -440.989710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.989710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.989710 (E_RNA) where: Base-Base interactions energy: -321.890 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.444 local terms energy: -118.655725 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -387.235115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.235115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.235115 (E_RNA) where: Base-Base interactions energy: -271.502 where: short stacking energy: -108.273 Base-Backbone interact. energy: -0.469 local terms energy: -115.264040 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -316.649335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.649335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.649335 (E_RNA) where: Base-Base interactions energy: -213.901 where: short stacking energy: -91.662 Base-Backbone interact. energy: -0.376 local terms energy: -102.372590 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -19.815 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: 7 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -266.587759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.587759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.587759 (E_RNA) where: Base-Base interactions energy: -174.294 where: short stacking energy: -75.287 Base-Backbone interact. energy: 0.165 local terms energy: -92.458202 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -172.645797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.645797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.645797 (E_RNA) where: Base-Base interactions energy: -93.436 where: short stacking energy: -50.739 Base-Backbone interact. energy: -1.015 local terms energy: -78.194296 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -104.361517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.361517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.361517 (E_RNA) where: Base-Base interactions energy: -33.305 where: short stacking energy: -31.253 Base-Backbone interact. energy: -0.436 local terms energy: -70.816793 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -109.275560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.275560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.275560 (E_RNA) where: Base-Base interactions energy: -32.093 where: short stacking energy: -25.996 Base-Backbone interact. energy: 0.406 local terms energy: -79.219810 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: 2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -507.906661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.906661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.906661 (E_RNA) where: Base-Base interactions energy: -374.719 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.046 local terms energy: -133.141989 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -438.975980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.975980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.975980 (E_RNA) where: Base-Base interactions energy: -323.311 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.227 local terms energy: -115.438328 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -374.872842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.872842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.872842 (E_RNA) where: Base-Base interactions energy: -260.207 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.133 local terms energy: -114.532963 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -324.853739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.853739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.853739 (E_RNA) where: Base-Base interactions energy: -226.836 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.582 local terms energy: -97.435740 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -265.213879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.213879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.213879 (E_RNA) where: Base-Base interactions energy: -177.329 where: short stacking energy: -77.717 Base-Backbone interact. energy: 0.730 local terms energy: -88.615038 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -10.760 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: 5 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -174.228708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.228708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.228708 (E_RNA) where: Base-Base interactions energy: -86.209 where: short stacking energy: -48.468 Base-Backbone interact. energy: -0.701 local terms energy: -87.319493 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -119.059266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.059266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.059266 (E_RNA) where: Base-Base interactions energy: -38.738 where: short stacking energy: -35.067 Base-Backbone interact. energy: -0.456 local terms energy: -79.865730 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -92.022224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.022224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.022224 (E_RNA) where: Base-Base interactions energy: -30.706 where: short stacking energy: -27.352 Base-Backbone interact. energy: 0.129 local terms energy: -61.444675 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -500.263685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.263685 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.243 local terms energy: -126.712372 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -37.605 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: 4 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -446.301210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.301210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.301210 (E_RNA) where: Base-Base interactions energy: -332.245 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.427 local terms energy: -113.628581 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -394.325390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.325390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.325390 (E_RNA) where: Base-Base interactions energy: -267.945 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.078 local terms energy: -126.302754 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -29.055 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -348.367693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.367693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.367693 (E_RNA) where: Base-Base interactions energy: -248.149 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.071 local terms energy: -100.147711 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -290.031151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.031151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.031151 (E_RNA) where: Base-Base interactions energy: -192.220 where: short stacking energy: -77.530 Base-Backbone interact. energy: -0.594 local terms energy: -97.217207 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -188.935645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.935645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.935645 (E_RNA) where: Base-Base interactions energy: -116.154 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.773 local terms energy: -72.008134 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -117.883617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.883617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.883617 (E_RNA) where: Base-Base interactions energy: -37.897 where: short stacking energy: -36.296 Base-Backbone interact. energy: -0.844 local terms energy: -79.143067 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: 2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -84.317561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.317561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.317561 (E_RNA) where: Base-Base interactions energy: -23.085 where: short stacking energy: -11.123 Base-Backbone interact. energy: -0.655 local terms energy: -62.641981 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: 6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -514.135188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.135188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.135188 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -141.204 Base-Backbone interact. energy: -0.288 local terms energy: -133.596645 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -450.880815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.880815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.880815 (E_RNA) where: Base-Base interactions energy: -337.723 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.276 local terms energy: -114.572521 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -390.639561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.639561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.639561 (E_RNA) where: Base-Base interactions energy: -284.058 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.154 local terms energy: -106.473947 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -356.818121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.818121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.818121 (E_RNA) where: Base-Base interactions energy: -261.185 where: short stacking energy: -108.424 Base-Backbone interact. energy: 2.442 local terms energy: -98.075213 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -285.280153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.280153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.280153 (E_RNA) where: Base-Base interactions energy: -177.139 where: short stacking energy: -72.372 Base-Backbone interact. energy: -1.227 local terms energy: -106.914031 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -15.986 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: 5 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -191.534282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.534282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.534282 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -47.800 Base-Backbone interact. energy: -0.464 local terms energy: -93.317898 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -92.308292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.308292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.308292 (E_RNA) where: Base-Base interactions energy: -32.882 where: short stacking energy: -21.173 Base-Backbone interact. energy: -0.839 local terms energy: -59.033923 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 9.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -102.983063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.983063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.983063 (E_RNA) where: Base-Base interactions energy: -30.084 where: short stacking energy: -23.835 Base-Backbone interact. energy: -0.352 local terms energy: -72.546968 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: 6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -499.919485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.919485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919485 (E_RNA) where: Base-Base interactions energy: -365.387 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.004 local terms energy: -134.528549 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -39.008 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: 4 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -452.611623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.611623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.611623 (E_RNA) where: Base-Base interactions energy: -334.917 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.445 local terms energy: -117.249737 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -376.842717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.842717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.842717 (E_RNA) where: Base-Base interactions energy: -269.685 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.284 local terms energy: -106.873620 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -334.048442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.048442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.048442 (E_RNA) where: Base-Base interactions energy: -241.497 where: short stacking energy: -96.950 Base-Backbone interact. energy: 1.472 local terms energy: -94.022738 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -264.643438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.643438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.643438 (E_RNA) where: Base-Base interactions energy: -172.327 where: short stacking energy: -69.707 Base-Backbone interact. energy: -0.576 local terms energy: -91.740371 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -7.645 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: 5 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -195.678967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.678967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.678967 (E_RNA) where: Base-Base interactions energy: -113.888 where: short stacking energy: -50.684 Base-Backbone interact. energy: 0.735 local terms energy: -82.525717 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -98.831816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.831816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.831816 (E_RNA) where: Base-Base interactions energy: -29.761 where: short stacking energy: -19.568 Base-Backbone interact. energy: 0.732 local terms energy: -69.802777 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: 8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -102.830895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.830895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.830895 (E_RNA) where: Base-Base interactions energy: -35.910 where: short stacking energy: -29.594 Base-Backbone interact. energy: 0.310 local terms energy: -67.230969 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -467.468193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.468193 (E_RNA) where: Base-Base interactions energy: -342.655 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.204 local terms energy: -124.609129 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -503.549995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.549995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.549995 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -137.559 Base-Backbone interact. energy: -0.017 local terms energy: -132.361914 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -37.540 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: 8 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -382.291196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.291196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.291196 (E_RNA) where: Base-Base interactions energy: -270.111 where: short stacking energy: -109.417 Base-Backbone interact. energy: 1.605 local terms energy: -113.784482 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -339.625400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.625400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.625400 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -89.475 Base-Backbone interact. energy: 0.394 local terms energy: -99.471491 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -19.761 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: 7 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -281.597852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.597852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.597852 (E_RNA) where: Base-Base interactions energy: -183.266 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.852 local terms energy: -97.479421 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -205.656586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.656586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.656586 (E_RNA) where: Base-Base interactions energy: -106.692 where: short stacking energy: -49.805 Base-Backbone interact. energy: -1.110 local terms energy: -97.854790 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -103.291521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.291521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.291521 (E_RNA) where: Base-Base interactions energy: -26.910 where: short stacking energy: -21.778 Base-Backbone interact. energy: -0.528 local terms energy: -75.853496 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: 4.914 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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -99.618275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.618275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.618275 (E_RNA) where: Base-Base interactions energy: -32.780 where: short stacking energy: -28.380 Base-Backbone interact. energy: -0.406 local terms energy: -66.431981 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: 3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -478.713112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.713112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.713112 (E_RNA) where: Base-Base interactions energy: -348.175 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.277 local terms energy: -130.261178 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -34.344 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: 3 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -490.799943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.799943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.799943 (E_RNA) where: Base-Base interactions energy: -364.532 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.050 local terms energy: -126.217161 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -382.423533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.423533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.423533 (E_RNA) where: Base-Base interactions energy: -266.451 where: short stacking energy: -105.100 Base-Backbone interact. energy: 0.143 local terms energy: -118.563464 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -350.607557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.607557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.607557 (E_RNA) where: Base-Base interactions energy: -244.609 where: short stacking energy: -95.782 Base-Backbone interact. energy: -1.706 local terms energy: -104.292691 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -261.955244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.955244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.955244 (E_RNA) where: Base-Base interactions energy: -161.774 where: short stacking energy: -66.955 Base-Backbone interact. energy: -0.504 local terms energy: -99.677627 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -206.478308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.478308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.478308 (E_RNA) where: Base-Base interactions energy: -122.457 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.556 local terms energy: -83.465128 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -10.800 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: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -121.077264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.077264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.077264 (E_RNA) where: Base-Base interactions energy: -58.786 where: short stacking energy: -26.213 Base-Backbone interact. energy: -0.531 local terms energy: -61.760208 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: 5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -107.853106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.853106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.853106 (E_RNA) where: Base-Base interactions energy: -41.832 where: short stacking energy: -39.991 Base-Backbone interact. energy: 1.454 local terms energy: -68.554944 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: 4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -511.155794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.155794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.155794 (E_RNA) where: Base-Base interactions energy: -370.504 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.005 local terms energy: -140.647439 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -40.786 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -459.966522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.966522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.966522 (E_RNA) where: Base-Base interactions energy: -331.076 where: short stacking energy: -126.576 Base-Backbone interact. energy: -0.330 local terms energy: -128.560588 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -391.562369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.562369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.562369 (E_RNA) where: Base-Base interactions energy: -275.169 where: short stacking energy: -108.655 Base-Backbone interact. energy: -0.682 local terms energy: -115.711314 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -345.336701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.336701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.336701 (E_RNA) where: Base-Base interactions energy: -246.507 where: short stacking energy: -83.945 Base-Backbone interact. energy: 0.757 local terms energy: -99.587030 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -18.101 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: 7 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -276.553182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.553182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.553182 (E_RNA) where: Base-Base interactions energy: -185.904 where: short stacking energy: -85.313 Base-Backbone interact. energy: 0.960 local terms energy: -91.609121 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -14.956 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: 5 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -184.121825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.121825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.121825 (E_RNA) where: Base-Base interactions energy: -95.304 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.190 local terms energy: -89.262222 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -9.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -110.573627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.573627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.573627 (E_RNA) where: Base-Base interactions energy: -35.467 where: short stacking energy: -29.931 Base-Backbone interact. energy: -0.324 local terms energy: -74.782985 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -101.780932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.780932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.780932 (E_RNA) where: Base-Base interactions energy: -34.830 where: short stacking energy: -28.805 Base-Backbone interact. energy: 0.462 local terms energy: -67.413706 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -10.079 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -510.634287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.634287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.634287 (E_RNA) where: Base-Base interactions energy: -373.639 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.012 local terms energy: -136.983098 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -455.792300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.792300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.792300 (E_RNA) where: Base-Base interactions energy: -335.913 where: short stacking energy: -128.913 Base-Backbone interact. energy: 0.124 local terms energy: -120.003349 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -395.669132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.669132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.669132 (E_RNA) where: Base-Base interactions energy: -278.061 where: short stacking energy: -113.948 Base-Backbone interact. energy: -0.438 local terms energy: -117.169806 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -28.033 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: 1 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -356.379715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.379715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379715 (E_RNA) where: Base-Base interactions energy: -263.320 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.166 local terms energy: -92.893776 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -275.491510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.491510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.491510 (E_RNA) where: Base-Base interactions energy: -173.193 where: short stacking energy: -71.694 Base-Backbone interact. energy: -0.970 local terms energy: -101.329144 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -159.412491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.412491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.412491 (E_RNA) where: Base-Base interactions energy: -84.224 where: short stacking energy: -36.721 Base-Backbone interact. energy: -1.004 local terms energy: -75.952656 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -119.467422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.467422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.467422 (E_RNA) where: Base-Base interactions energy: -48.240 where: short stacking energy: -34.210 Base-Backbone interact. energy: 0.102 local terms energy: -71.329718 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -98.353763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.353763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.353763 (E_RNA) where: Base-Base interactions energy: -24.808 where: short stacking energy: -23.212 Base-Backbone interact. energy: -0.348 local terms energy: -73.197532 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: 8.606 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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -500.377684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.377684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.377684 (E_RNA) where: Base-Base interactions energy: -364.773 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.003 local terms energy: -135.602161 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -38.439 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: 4 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -450.770861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.770861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.770861 (E_RNA) where: Base-Base interactions energy: -324.204 where: short stacking energy: -125.320 Base-Backbone interact. energy: -0.198 local terms energy: -126.368854 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -30.871 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -373.522583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.522583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.522583 (E_RNA) where: Base-Base interactions energy: -261.134 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.369 local terms energy: -112.147195 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -358.586514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.586514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.586514 (E_RNA) where: Base-Base interactions energy: -241.297 where: short stacking energy: -92.864 Base-Backbone interact. energy: -0.095 local terms energy: -117.194922 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -283.802913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.802913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.802913 (E_RNA) where: Base-Base interactions energy: -186.766 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.189 local terms energy: -96.847551 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -19.426 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: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -170.609881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.609881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.609881 (E_RNA) where: Base-Base interactions energy: -82.148 where: short stacking energy: -42.157 Base-Backbone interact. energy: -0.931 local terms energy: -88.643079 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -123.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.516671 (E_RNA) where: Base-Base interactions energy: -48.260 where: short stacking energy: -39.733 Base-Backbone interact. energy: -0.287 local terms energy: -74.969469 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -0.052 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: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -93.905909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.905909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.905909 (E_RNA) where: Base-Base interactions energy: -40.061 where: short stacking energy: -36.813 Base-Backbone interact. energy: -0.324 local terms energy: -53.520822 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -8.106 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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -501.487635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.487635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.487635 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -138.728 Base-Backbone interact. energy: -0.279 local terms energy: -140.961212 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -23.654 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -457.073294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.073294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.073294 (E_RNA) where: Base-Base interactions energy: -329.292 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.262 local terms energy: -127.519018 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -376.193253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.193253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.193253 (E_RNA) where: Base-Base interactions energy: -260.913 where: short stacking energy: -101.910 Base-Backbone interact. energy: -0.980 local terms energy: -114.299838 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -361.879322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.879322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.879322 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -109.175 Base-Backbone interact. energy: -0.699 local terms energy: -100.428523 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -284.320913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.320913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.320913 (E_RNA) where: Base-Base interactions energy: -185.555 where: short stacking energy: -81.473 Base-Backbone interact. energy: -0.670 local terms energy: -98.096738 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -147.560394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.560394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.560394 (E_RNA) where: Base-Base interactions energy: -81.161 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.895 local terms energy: -65.504707 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -107.043726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.043726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.043726 (E_RNA) where: Base-Base interactions energy: -34.958 where: short stacking energy: -31.244 Base-Backbone interact. energy: -0.189 local terms energy: -71.896474 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -107.180350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.180350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.180350 (E_RNA) where: Base-Base interactions energy: -40.326 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.358 local terms energy: -66.496458 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: 8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -507.686032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.686032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.686032 (E_RNA) where: Base-Base interactions energy: -367.725 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.177 local terms energy: -139.783581 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -449.557804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.557804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.557804 (E_RNA) where: Base-Base interactions energy: -326.636 where: short stacking energy: -121.965 Base-Backbone interact. energy: -0.193 local terms energy: -122.729766 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -34.393 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: 1 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -375.444145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.444145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.444145 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -106.113 Base-Backbone interact. energy: 0.501 local terms energy: -111.950176 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -380.339679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.339679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.339679 (E_RNA) where: Base-Base interactions energy: -271.001 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.479 local terms energy: -108.858722 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -290.897659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.897659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.897659 (E_RNA) where: Base-Base interactions energy: -194.322 where: short stacking energy: -81.150 Base-Backbone interact. energy: -0.451 local terms energy: -96.125242 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -19.750 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: 5 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -182.109198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.109198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.109198 (E_RNA) where: Base-Base interactions energy: -102.209 where: short stacking energy: -36.941 Base-Backbone interact. energy: -1.007 local terms energy: -78.893458 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -100.052978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.052978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.052978 (E_RNA) where: Base-Base interactions energy: -32.129 where: short stacking energy: -22.887 Base-Backbone interact. energy: 0.115 local terms energy: -68.039388 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -92.561287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.561287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.561287 (E_RNA) where: Base-Base interactions energy: -23.749 where: short stacking energy: -12.776 Base-Backbone interact. energy: 0.305 local terms energy: -69.116672 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: 5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -508.748956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.748956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.748956 (E_RNA) where: Base-Base interactions energy: -372.539 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.010 local terms energy: -136.200016 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -461.383579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.383579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.383579 (E_RNA) where: Base-Base interactions energy: -333.276 where: short stacking energy: -127.095 Base-Backbone interact. energy: -0.343 local terms energy: -127.764764 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -366.139520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.139520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.139520 (E_RNA) where: Base-Base interactions energy: -256.637 where: short stacking energy: -95.866 Base-Backbone interact. energy: 0.290 local terms energy: -109.793234 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -18.781 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: 8 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -378.262339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.262339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.262339 (E_RNA) where: Base-Base interactions energy: -268.080 where: short stacking energy: -99.504 Base-Backbone interact. energy: -0.652 local terms energy: -109.530725 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -308.116761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.116761 (E_RNA) where: Base-Base interactions energy: -203.941 where: short stacking energy: -87.465 Base-Backbone interact. energy: -0.237 local terms energy: -103.939071 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -208.965084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.965084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.965084 (E_RNA) where: Base-Base interactions energy: -120.963 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.507 local terms energy: -87.770892 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -109.793752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.793752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.793752 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -26.378 Base-Backbone interact. energy: -0.214 local terms energy: -76.217266 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -99.110925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.110925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.110925 (E_RNA) where: Base-Base interactions energy: -35.702 where: short stacking energy: -27.704 Base-Backbone interact. energy: -0.459 local terms energy: -62.950360 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -2.534 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: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -508.006314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.006314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.006314 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.008 local terms energy: -142.672542 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -41.184 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: 388 Temperature: 0.964286 Total energy: -462.045822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.045822 (E_RNA) where: Base-Base interactions energy: -336.854 where: short stacking energy: -123.861 Base-Backbone interact. energy: -0.340 local terms energy: -124.885219 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -371.807046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.807046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.807046 (E_RNA) where: Base-Base interactions energy: -264.204 where: short stacking energy: -96.434 Base-Backbone interact. energy: 0.684 local terms energy: -109.779704 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -373.240381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.240381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.240381 (E_RNA) where: Base-Base interactions energy: -267.666 where: short stacking energy: -105.646 Base-Backbone interact. energy: -0.950 local terms energy: -104.624016 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -16.237 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: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -297.450473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.450473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.450473 (E_RNA) where: Base-Base interactions energy: -200.859 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.526 local terms energy: -96.065896 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -208.896550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.896550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.896550 (E_RNA) where: Base-Base interactions energy: -118.027 where: short stacking energy: -56.505 Base-Backbone interact. energy: -0.218 local terms energy: -90.651101 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -11.096 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: 6 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -101.350501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.350501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.350501 (E_RNA) where: Base-Base interactions energy: -39.445 where: short stacking energy: -29.643 Base-Backbone interact. energy: -0.247 local terms energy: -61.657856 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: 4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -90.553541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.553541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.553541 (E_RNA) where: Base-Base interactions energy: -25.651 where: short stacking energy: -25.651 Base-Backbone interact. energy: -0.758 local terms energy: -64.144175 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: 5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -497.982927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.982927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982927 (E_RNA) where: Base-Base interactions energy: -367.047 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.002 local terms energy: -130.933359 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -39.192 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: 4 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -458.324117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.324117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.324117 (E_RNA) where: Base-Base interactions energy: -336.696 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.415 local terms energy: -122.576698 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -30.407 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -376.452830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.452830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.452830 (E_RNA) where: Base-Base interactions energy: -267.823 where: short stacking energy: -107.379 Base-Backbone interact. energy: 0.232 local terms energy: -108.862514 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -379.353993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.353993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.353993 (E_RNA) where: Base-Base interactions energy: -266.001 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.679 local terms energy: -112.673915 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -292.401248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.401248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.401248 (E_RNA) where: Base-Base interactions energy: -190.342 where: short stacking energy: -86.297 Base-Backbone interact. energy: -1.076 local terms energy: -100.983275 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -237.510469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.510469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.510469 (E_RNA) where: Base-Base interactions energy: -137.235 where: short stacking energy: -74.950 Base-Backbone interact. energy: -0.057 local terms energy: -100.219273 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -12.654 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: 6 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -118.963050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.963050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.963050 (E_RNA) where: Base-Base interactions energy: -42.492 where: short stacking energy: -41.364 Base-Backbone interact. energy: 0.720 local terms energy: -77.191717 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -0.124 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -100.766897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.766897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.766897 (E_RNA) where: Base-Base interactions energy: -27.731 where: short stacking energy: -26.075 Base-Backbone interact. energy: -1.188 local terms energy: -71.847608 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: 5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -504.116056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.116056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.116056 (E_RNA) where: Base-Base interactions energy: -368.745 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.005 local terms energy: -135.365697 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -462.022159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.022159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.022159 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -122.645 Base-Backbone interact. energy: -0.246 local terms energy: -127.993985 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -392.648842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.648842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.648842 (E_RNA) where: Base-Base interactions energy: -269.874 where: short stacking energy: -111.230 Base-Backbone interact. energy: 1.026 local terms energy: -123.800699 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -31.510 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: 1 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -347.558775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.558775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.558775 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -97.936 Base-Backbone interact. energy: -0.248 local terms energy: -93.728309 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -298.575435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.575435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.575435 (E_RNA) where: Base-Base interactions energy: -204.753 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.854 local terms energy: -92.968837 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -17.990 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: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -218.176309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.176309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.176309 (E_RNA) where: Base-Base interactions energy: -144.039 where: short stacking energy: -70.591 Base-Backbone interact. energy: -0.340 local terms energy: -74.985758 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -14.623 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: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -113.124784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.124784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.124784 (E_RNA) where: Base-Base interactions energy: -44.395 where: short stacking energy: -25.307 Base-Backbone interact. energy: -0.344 local terms energy: -68.385941 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: 3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -106.793822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.793822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.793822 (E_RNA) where: Base-Base interactions energy: -41.727 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.113 local terms energy: -65.242126 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: 4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -510.677212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.677212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.677212 (E_RNA) where: Base-Base interactions energy: -371.968 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.005 local terms energy: -138.704391 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -447.005789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.005789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.005789 (E_RNA) where: Base-Base interactions energy: -334.218 where: short stacking energy: -127.000 Base-Backbone interact. energy: -0.441 local terms energy: -115.109422 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -389.451778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.451778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.451778 (E_RNA) where: Base-Base interactions energy: -272.010 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.303 local terms energy: -117.138587 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -15.610 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -357.902411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.902411 (E_RNA) where: Base-Base interactions energy: -251.845 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.248 local terms energy: -105.809553 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -293.012242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.012242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.012242 (E_RNA) where: Base-Base interactions energy: -205.756 where: short stacking energy: -86.169 Base-Backbone interact. energy: -0.412 local terms energy: -86.996817 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -193.741714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.741714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.741714 (E_RNA) where: Base-Base interactions energy: -118.502 where: short stacking energy: -62.208 Base-Backbone interact. energy: 0.364 local terms energy: -76.202303 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -120.982784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.982784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.982784 (E_RNA) where: Base-Base interactions energy: -48.704 where: short stacking energy: -40.832 Base-Backbone interact. energy: -0.030 local terms energy: -72.248896 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -111.246993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.246993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.246993 (E_RNA) where: Base-Base interactions energy: -38.404 where: short stacking energy: -29.294 Base-Backbone interact. energy: -0.108 local terms energy: -74.557663 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -459.573878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.573878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.573878 (E_RNA) where: Base-Base interactions energy: -331.373 where: short stacking energy: -128.731 Base-Backbone interact. energy: -0.366 local terms energy: -129.516781 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -497.095907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.095907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.095907 (E_RNA) where: Base-Base interactions energy: -360.433 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.001 local terms energy: -136.661831 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -377.435480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.435480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.435480 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -101.864 Base-Backbone interact. energy: 0.665 local terms energy: -112.580692 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -382.399826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.399826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399826 (E_RNA) where: Base-Base interactions energy: -274.148 where: short stacking energy: -109.286 Base-Backbone interact. energy: -0.192 local terms energy: -108.060339 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -295.133790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.133790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.133790 (E_RNA) where: Base-Base interactions energy: -199.608 where: short stacking energy: -81.298 Base-Backbone interact. energy: -0.408 local terms energy: -95.117991 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -18.016 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: 5 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -172.043724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.043724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.043724 (E_RNA) where: Base-Base interactions energy: -92.941 where: short stacking energy: -50.755 Base-Backbone interact. energy: 0.452 local terms energy: -79.554087 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -6.915 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -121.763065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.763065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.763065 (E_RNA) where: Base-Base interactions energy: -48.305 where: short stacking energy: -37.359 Base-Backbone interact. energy: -0.816 local terms energy: -75.076476 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: 0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -104.077843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.077843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.077843 (E_RNA) where: Base-Base interactions energy: -40.714 where: short stacking energy: -34.672 Base-Backbone interact. energy: -0.103 local terms energy: -63.260838 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -0.032 tors. eta vs tors. theta energy: 2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -449.418923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.418923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418923 (E_RNA) where: Base-Base interactions energy: -328.354 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.059 local terms energy: -121.387051 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -501.431379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.431379 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.008 local terms energy: -130.961465 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -37.923 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: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -373.703171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.703171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.703171 (E_RNA) where: Base-Base interactions energy: -266.478 where: short stacking energy: -96.290 Base-Backbone interact. energy: -0.151 local terms energy: -107.073773 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -392.049520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.049520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.049520 (E_RNA) where: Base-Base interactions energy: -282.602 where: short stacking energy: -104.178 Base-Backbone interact. energy: -0.361 local terms energy: -109.620534 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -294.901392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.901392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.901392 (E_RNA) where: Base-Base interactions energy: -203.809 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.198 local terms energy: -90.894195 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -14.551 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: 2 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -129.385276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.385276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.385276 (E_RNA) where: Base-Base interactions energy: -49.221 where: short stacking energy: -47.611 Base-Backbone interact. energy: -0.355 local terms energy: -80.894083 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -173.537213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.537213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.537213 (E_RNA) where: Base-Base interactions energy: -89.733 where: short stacking energy: -51.574 Base-Backbone interact. energy: -1.077 local terms energy: -82.726605 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -8.927 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: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -76.178733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.178733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.178733 (E_RNA) where: Base-Base interactions energy: -15.056 where: short stacking energy: -15.262 Base-Backbone interact. energy: -0.572 local terms energy: -60.550069 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: 7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -509.559868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.559868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.559868 (E_RNA) where: Base-Base interactions energy: -375.418 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.011 local terms energy: -134.131362 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -38.373 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: 4 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -453.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.642046 (E_RNA) where: Base-Base interactions energy: -339.625 where: short stacking energy: -130.885 Base-Backbone interact. energy: 0.627 local terms energy: -117.858055 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -391.077861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.077861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.077861 (E_RNA) where: Base-Base interactions energy: -277.103 where: short stacking energy: -108.354 Base-Backbone interact. energy: -0.186 local terms energy: -115.652683 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -347.539569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.539569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.539569 (E_RNA) where: Base-Base interactions energy: -251.721 where: short stacking energy: -95.360 Base-Backbone interact. energy: -0.113 local terms energy: -95.705197 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -19.473 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: 7 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -276.333154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.333154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.333154 (E_RNA) where: Base-Base interactions energy: -188.193 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.827 local terms energy: -87.313338 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -9.523 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: 2 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -119.286871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.286871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.286871 (E_RNA) where: Base-Base interactions energy: -36.882 where: short stacking energy: -36.773 Base-Backbone interact. energy: -0.472 local terms energy: -81.932967 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: 4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -114.723297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.723297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.723297 (E_RNA) where: Base-Base interactions energy: -43.600 where: short stacking energy: -40.593 Base-Backbone interact. energy: 1.965 local terms energy: -73.087902 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -136.775133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.775133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.775133 (E_RNA) where: Base-Base interactions energy: -68.906 where: short stacking energy: -42.525 Base-Backbone interact. energy: 0.564 local terms energy: -68.433813 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -5.958 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -515.195474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.195474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.195474 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.001 local terms energy: -136.415832 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -455.305755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.305755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.305755 (E_RNA) where: Base-Base interactions energy: -331.016 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.327 local terms energy: -127.869100 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -389.616763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.616763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.616763 (E_RNA) where: Base-Base interactions energy: -282.515 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.217 local terms energy: -106.885212 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -25.938 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: 1 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -376.656778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.656778 (E_RNA) where: Base-Base interactions energy: -267.743 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.436 local terms energy: -108.478126 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -23.934 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -294.930089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.930089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.930089 (E_RNA) where: Base-Base interactions energy: -203.509 where: short stacking energy: -80.643 Base-Backbone interact. energy: -0.654 local terms energy: -90.767005 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -13.415 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -110.381150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.381150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.381150 (E_RNA) where: Base-Base interactions energy: -55.708 where: short stacking energy: -43.837 Base-Backbone interact. energy: 0.386 local terms energy: -55.059964 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -10.604 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -118.295883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.295883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.295883 (E_RNA) where: Base-Base interactions energy: -55.044 where: short stacking energy: -44.204 Base-Backbone interact. energy: 0.647 local terms energy: -63.898866 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -133.808211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.808211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.808211 (E_RNA) where: Base-Base interactions energy: -76.662 where: short stacking energy: -38.660 Base-Backbone interact. energy: 0.962 local terms energy: -58.107852 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: 4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -506.433400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.433400 (E_RNA) where: Base-Base interactions energy: -369.599 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.591 local terms energy: -136.243369 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -454.193355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.193355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.193355 (E_RNA) where: Base-Base interactions energy: -333.798 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.243 local terms energy: -121.857920 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -421.419226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.419226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.419226 (E_RNA) where: Base-Base interactions energy: -303.903 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.139 local terms energy: -118.692348 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -30.011 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -367.375156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.375156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.375156 (E_RNA) where: Base-Base interactions energy: -262.393 where: short stacking energy: -107.093 Base-Backbone interact. energy: 2.533 local terms energy: -107.515802 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -295.550655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.550655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.550655 (E_RNA) where: Base-Base interactions energy: -196.575 where: short stacking energy: -80.116 Base-Backbone interact. energy: -0.844 local terms energy: -98.131671 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -111.449994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.449994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.449994 (E_RNA) where: Base-Base interactions energy: -38.620 where: short stacking energy: -38.620 Base-Backbone interact. energy: -0.286 local terms energy: -72.544024 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: 5.529 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -122.198981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.198981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.198981 (E_RNA) where: Base-Base interactions energy: -54.301 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.403 local terms energy: -67.602313 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: 11.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -113.397403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.397403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.397403 (E_RNA) where: Base-Base interactions energy: -47.368 where: short stacking energy: -47.968 Base-Backbone interact. energy: 0.989 local terms energy: -67.018272 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -519.436519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.436519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.436519 (E_RNA) where: Base-Base interactions energy: -377.868 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.212 local terms energy: -141.356499 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -449.932420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.932420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.932420 (E_RNA) where: Base-Base interactions energy: -327.568 where: short stacking energy: -126.988 Base-Backbone interact. energy: -0.791 local terms energy: -122.069660 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -418.500661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.500661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.500661 (E_RNA) where: Base-Base interactions energy: -293.821 where: short stacking energy: -114.045 Base-Backbone interact. energy: -0.231 local terms energy: -124.459623 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -360.903613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903613 (E_RNA) where: Base-Base interactions energy: -264.957 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.071 local terms energy: -95.874667 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -22.588 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: 397 Temperature: 1.157143 Total energy: -307.075924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.075924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.075924 (E_RNA) where: Base-Base interactions energy: -204.058 where: short stacking energy: -88.662 Base-Backbone interact. energy: -1.758 local terms energy: -101.259365 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -142.784681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.784681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.784681 (E_RNA) where: Base-Base interactions energy: -76.494 where: short stacking energy: -32.076 Base-Backbone interact. energy: -0.466 local terms energy: -67.476069 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -108.258617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.258617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.258617 (E_RNA) where: Base-Base interactions energy: -30.897 where: short stacking energy: -25.746 Base-Backbone interact. energy: -0.574 local terms energy: -77.633596 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -97.535305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.535305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.535305 (E_RNA) where: Base-Base interactions energy: -39.067 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.874 local terms energy: -57.594571 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: 6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -501.682158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.682158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.682158 (E_RNA) where: Base-Base interactions energy: -363.682 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.002 local terms energy: -137.997351 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -24.900 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -437.686945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.686945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686945 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.308 local terms energy: -119.227400 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -28.622 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: 8 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -413.551588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.551588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.551588 (E_RNA) where: Base-Base interactions energy: -298.972 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.150 local terms energy: -114.429347 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -349.805482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.805482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.805482 (E_RNA) where: Base-Base interactions energy: -247.951 where: short stacking energy: -89.255 Base-Backbone interact. energy: 0.632 local terms energy: -102.486256 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -22.977 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: 7 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -306.521167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.521167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.521167 (E_RNA) where: Base-Base interactions energy: -205.306 where: short stacking energy: -94.310 Base-Backbone interact. energy: -1.264 local terms energy: -99.951584 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -21.694 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: 5 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -158.138486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.138486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.138486 (E_RNA) where: Base-Base interactions energy: -80.867 where: short stacking energy: -44.116 Base-Backbone interact. energy: -0.608 local terms energy: -76.663763 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: 3.368 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: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -103.317320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.317320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.317320 (E_RNA) where: Base-Base interactions energy: -30.823 where: short stacking energy: -29.901 Base-Backbone interact. energy: 1.635 local terms energy: -74.129516 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -102.540408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.540408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.540408 (E_RNA) where: Base-Base interactions energy: -30.775 where: short stacking energy: -27.812 Base-Backbone interact. energy: 0.807 local terms energy: -72.572045 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -515.184422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.184422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.184422 (E_RNA) where: Base-Base interactions energy: -378.426 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.041 local terms energy: -136.717548 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -41.222 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: 4 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -434.793194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.793194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.793194 (E_RNA) where: Base-Base interactions energy: -318.718 where: short stacking energy: -109.687 Base-Backbone interact. energy: -0.282 local terms energy: -116.437439 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -430.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.783295 (E_RNA) where: Base-Base interactions energy: -319.778 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.901 local terms energy: -110.108627 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -360.323891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.323891 (E_RNA) where: Base-Base interactions energy: -261.301 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.254 local terms energy: -98.769751 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -282.358326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.358326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.358326 (E_RNA) where: Base-Base interactions energy: -182.379 where: short stacking energy: -78.638 Base-Backbone interact. energy: -0.094 local terms energy: -100.081453 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -150.229425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.229425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.229425 (E_RNA) where: Base-Base interactions energy: -72.898 where: short stacking energy: -40.583 Base-Backbone interact. energy: -0.642 local terms energy: -76.689895 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: 2.534 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -100.626053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.626053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.626053 (E_RNA) where: Base-Base interactions energy: -32.918 where: short stacking energy: -21.357 Base-Backbone interact. energy: -0.214 local terms energy: -67.494279 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: 10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -95.230353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.230353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.230353 (E_RNA) where: Base-Base interactions energy: -19.583 where: short stacking energy: -13.703 Base-Backbone interact. energy: -2.713 local terms energy: -73.010118 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: 8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -518.670761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.670761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.670761 (E_RNA) where: Base-Base interactions energy: -380.272 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.000 local terms energy: -138.398654 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -438.293951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.293951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.293951 (E_RNA) where: Base-Base interactions energy: -326.882 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.331 local terms energy: -113.672560 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -441.261226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.261226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.261226 (E_RNA) where: Base-Base interactions energy: -341.041 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.760 local terms energy: -99.632801 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -358.558744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.558744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.558744 (E_RNA) where: Base-Base interactions energy: -252.864 where: short stacking energy: -95.438 Base-Backbone interact. energy: 0.001 local terms energy: -105.695665 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -19.852 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: 7 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -281.118861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.118861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.118861 (E_RNA) where: Base-Base interactions energy: -184.061 where: short stacking energy: -80.487 Base-Backbone interact. energy: -0.003 local terms energy: -97.055318 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -18.026 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: 5 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -134.026031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.026031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.026031 (E_RNA) where: Base-Base interactions energy: -54.772 where: short stacking energy: -27.326 Base-Backbone interact. energy: -0.072 local terms energy: -80.117306 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: 5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -99.364037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.364037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.364037 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -20.613 Base-Backbone interact. energy: 0.243 local terms energy: -53.785985 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: 9.898 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -123.007927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.007927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.007927 (E_RNA) where: Base-Base interactions energy: -49.925 where: short stacking energy: -46.684 Base-Backbone interact. energy: 0.168 local terms energy: -73.250811 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -501.994693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.994693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.994693 (E_RNA) where: Base-Base interactions energy: -369.934 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.041 local terms energy: -132.019001 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -453.887932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.887932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.887932 (E_RNA) where: Base-Base interactions energy: -340.690 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.073 local terms energy: -113.124305 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -431.068627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.068627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.068627 (E_RNA) where: Base-Base interactions energy: -315.296 where: short stacking energy: -116.749 Base-Backbone interact. energy: -0.776 local terms energy: -115.242842 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -352.259980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.259980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.259980 (E_RNA) where: Base-Base interactions energy: -261.422 where: short stacking energy: -105.382 Base-Backbone interact. energy: 2.392 local terms energy: -93.230203 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -21.120 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: 7 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -273.355196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.355196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.355196 (E_RNA) where: Base-Base interactions energy: -177.632 where: short stacking energy: -72.221 Base-Backbone interact. energy: -0.015 local terms energy: -95.708152 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -125.815051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.815051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.815051 (E_RNA) where: Base-Base interactions energy: -56.194 where: short stacking energy: -27.909 Base-Backbone interact. energy: -1.442 local terms energy: -68.178972 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: 10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -143.639433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.639433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.639433 (E_RNA) where: Base-Base interactions energy: -73.619 where: short stacking energy: -37.469 Base-Backbone interact. energy: -0.987 local terms energy: -69.032635 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -109.719818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.719818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.719818 (E_RNA) where: Base-Base interactions energy: -47.004 where: short stacking energy: -20.604 Base-Backbone interact. energy: 0.076 local terms energy: -62.791685 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: 5.811 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: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -509.554612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.554612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.554612 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.041 local terms energy: -140.197867 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -460.868163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.868163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.868163 (E_RNA) where: Base-Base interactions energy: -345.663 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.338 local terms energy: -114.867360 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -441.371507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.371507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.371507 (E_RNA) where: Base-Base interactions energy: -331.587 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.163 local terms energy: -109.621532 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -356.953684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.953684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.953684 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.474 local terms energy: -99.459498 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -288.719283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.719283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.719283 (E_RNA) where: Base-Base interactions energy: -195.559 where: short stacking energy: -78.481 Base-Backbone interact. energy: 0.088 local terms energy: -93.247851 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -160.378910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.378910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.378910 (E_RNA) where: Base-Base interactions energy: -79.719 where: short stacking energy: -34.220 Base-Backbone interact. energy: -1.267 local terms energy: -79.392190 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -141.974924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.974924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.974924 (E_RNA) where: Base-Base interactions energy: -75.346 where: short stacking energy: -32.343 Base-Backbone interact. energy: -0.446 local terms energy: -67.363383 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -103.580877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.580877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.580877 (E_RNA) where: Base-Base interactions energy: -28.010 where: short stacking energy: -20.429 Base-Backbone interact. energy: -0.183 local terms energy: -75.388519 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -514.794745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.794745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.794745 (E_RNA) where: Base-Base interactions energy: -374.383 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.289 local terms energy: -140.122660 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.111 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -453.837283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.837283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.837283 (E_RNA) where: Base-Base interactions energy: -341.413 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.146 local terms energy: -113.036730 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.141 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: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -445.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.106668 (E_RNA) where: Base-Base interactions energy: -333.328 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.481 local terms energy: -111.297271 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -377.365685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.365685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365685 (E_RNA) where: Base-Base interactions energy: -272.554 where: short stacking energy: -95.899 Base-Backbone interact. energy: -0.850 local terms energy: -103.961352 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -20.091 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: 7 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -302.056006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.056006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.056006 (E_RNA) where: Base-Base interactions energy: -198.363 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.499 local terms energy: -103.194115 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -150.770678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.770678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.770678 (E_RNA) where: Base-Base interactions energy: -76.062 where: short stacking energy: -38.464 Base-Backbone interact. energy: 0.737 local terms energy: -75.713713 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -114.925329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.925329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.925329 (E_RNA) where: Base-Base interactions energy: -32.497 where: short stacking energy: -25.414 Base-Backbone interact. energy: -0.164 local terms energy: -82.263970 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -94.869437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.869437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.869437 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -20.180 Base-Backbone interact. energy: -0.422 local terms energy: -65.716326 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: 3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -508.708719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708719 (E_RNA) where: Base-Base interactions energy: -370.880 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.196 local terms energy: -137.632507 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -40.361 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -434.513566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.513566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.513566 (E_RNA) where: Base-Base interactions energy: -323.580 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.165 local terms energy: -110.768268 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -446.411912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.411912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.411912 (E_RNA) where: Base-Base interactions energy: -334.724 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.193 local terms energy: -111.494258 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -15.464 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -417.654954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.654954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.654954 (E_RNA) where: Base-Base interactions energy: -319.573 where: short stacking energy: -116.854 Base-Backbone interact. energy: 0.469 local terms energy: -98.551182 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -300.245332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.245332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.245332 (E_RNA) where: Base-Base interactions energy: -191.849 where: short stacking energy: -79.270 Base-Backbone interact. energy: -0.236 local terms energy: -108.160296 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -20.931 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -149.521191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.521191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.521191 (E_RNA) where: Base-Base interactions energy: -88.761 where: short stacking energy: -45.338 Base-Backbone interact. energy: -0.407 local terms energy: -61.560303 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -0.706 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -101.750854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.750854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.750854 (E_RNA) where: Base-Base interactions energy: -28.686 where: short stacking energy: -21.967 Base-Backbone interact. energy: 0.407 local terms energy: -73.471573 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: 6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -99.333001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.333001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.333001 (E_RNA) where: Base-Base interactions energy: -32.038 where: short stacking energy: -24.369 Base-Backbone interact. energy: -2.237 local terms energy: -65.057449 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: 6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -512.335999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.335999 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -140.433 Base-Backbone interact. energy: -0.001 local terms energy: -139.846474 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -460.034861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.034861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.034861 (E_RNA) where: Base-Base interactions energy: -347.052 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.243 local terms energy: -114.727904 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -447.089067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.089067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.089067 (E_RNA) where: Base-Base interactions energy: -326.161 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.191 local terms energy: -121.618304 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -408.305283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.305283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.305283 (E_RNA) where: Base-Base interactions energy: -302.224 where: short stacking energy: -109.425 Base-Backbone interact. energy: 1.762 local terms energy: -107.844066 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -303.915430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.915430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.915430 (E_RNA) where: Base-Base interactions energy: -201.640 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.816 local terms energy: -101.459123 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -21.488 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: 2 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -114.451716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.451716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.451716 (E_RNA) where: Base-Base interactions energy: -46.911 where: short stacking energy: -22.725 Base-Backbone interact. energy: -0.801 local terms energy: -66.739530 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -143.288776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.288776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.288776 (E_RNA) where: Base-Base interactions energy: -59.439 where: short stacking energy: -36.559 Base-Backbone interact. energy: -0.946 local terms energy: -82.904339 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -88.563392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.563392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.563392 (E_RNA) where: Base-Base interactions energy: -21.996 where: short stacking energy: -17.517 Base-Backbone interact. energy: -1.419 local terms energy: -65.148932 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: 8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -510.673807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.673807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.673807 (E_RNA) where: Base-Base interactions energy: -374.790 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.289 local terms energy: -135.595091 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -476.353836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.353836 (E_RNA) where: Base-Base interactions energy: -353.103 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.335 local terms energy: -123.480161 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -443.195413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.195413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.195413 (E_RNA) where: Base-Base interactions energy: -325.645 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.354 local terms energy: -117.736944 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -411.070626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.070626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.070626 (E_RNA) where: Base-Base interactions energy: -295.440 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.115 local terms energy: -115.515426 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -292.342041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.342041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.342041 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -79.628 Base-Backbone interact. energy: -0.195 local terms energy: -97.648968 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -19.159 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: 2 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -125.842600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.842600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.842600 (E_RNA) where: Base-Base interactions energy: -48.763 where: short stacking energy: -31.922 Base-Backbone interact. energy: 0.511 local terms energy: -77.590306 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -124.442574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.442574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.442574 (E_RNA) where: Base-Base interactions energy: -59.410 where: short stacking energy: -38.390 Base-Backbone interact. energy: -0.327 local terms energy: -64.705287 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -104.356799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.356799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.356799 (E_RNA) where: Base-Base interactions energy: -32.705 where: short stacking energy: -26.503 Base-Backbone interact. energy: -1.209 local terms energy: -70.442790 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: 7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -523.271524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.271524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.271524 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.106 local terms energy: -141.910864 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -42.358 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: 4 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -459.425896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.425896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.425896 (E_RNA) where: Base-Base interactions energy: -336.505 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.971 local terms energy: -121.950114 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -459.482586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.482586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.482586 (E_RNA) where: Base-Base interactions energy: -343.312 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.198 local terms energy: -115.971801 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -406.655103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.655103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.655103 (E_RNA) where: Base-Base interactions energy: -295.861 where: short stacking energy: -109.849 Base-Backbone interact. energy: 0.770 local terms energy: -111.564184 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -315.006771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.006771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.006771 (E_RNA) where: Base-Base interactions energy: -206.470 where: short stacking energy: -95.674 Base-Backbone interact. energy: -0.085 local terms energy: -108.452663 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -13.447 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -139.191678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.191678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.191678 (E_RNA) where: Base-Base interactions energy: -61.501 where: short stacking energy: -36.952 Base-Backbone interact. energy: 0.965 local terms energy: -78.655654 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: 4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -109.913287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.913287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.913287 (E_RNA) where: Base-Base interactions energy: -27.705 where: short stacking energy: -13.883 Base-Backbone interact. energy: -0.022 local terms energy: -82.186079 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -12.792 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -101.189391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.189391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.189391 (E_RNA) where: Base-Base interactions energy: -35.563 where: short stacking energy: -33.629 Base-Backbone interact. energy: -2.132 local terms energy: -63.494695 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: 5.023 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -512.927566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.927566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.927566 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -141.647 Base-Backbone interact. energy: -0.752 local terms energy: -134.565241 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -41.711 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -457.234731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.234731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.234731 (E_RNA) where: Base-Base interactions energy: -332.896 where: short stacking energy: -125.295 Base-Backbone interact. energy: -0.303 local terms energy: -124.035647 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -456.820489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.820489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.820489 (E_RNA) where: Base-Base interactions energy: -339.873 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.196 local terms energy: -118.769934 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -33.122 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -403.597202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.597202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.597202 (E_RNA) where: Base-Base interactions energy: -295.164 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.977 local terms energy: -107.456484 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -29.733 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: 408 Temperature: 1.157143 Total energy: -320.899426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.899426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.899426 (E_RNA) where: Base-Base interactions energy: -211.340 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.449 local terms energy: -109.110340 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -156.956053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.956053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.956053 (E_RNA) where: Base-Base interactions energy: -64.096 where: short stacking energy: -40.024 Base-Backbone interact. energy: -0.160 local terms energy: -92.700525 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -8.089 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -93.285642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.285642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.285642 (E_RNA) where: Base-Base interactions energy: -28.944 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.435 local terms energy: -63.906767 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -10.195 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -100.612972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.612972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.612972 (E_RNA) where: Base-Base interactions energy: -27.121 where: short stacking energy: -23.570 Base-Backbone interact. energy: -0.481 local terms energy: -73.011417 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: 6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -515.771252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.771252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771252 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.001 local terms energy: -132.526409 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -458.728685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.728685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.728685 (E_RNA) where: Base-Base interactions energy: -345.264 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.036 local terms energy: -114.407549 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -439.828806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.828806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.828806 (E_RNA) where: Base-Base interactions energy: -331.341 where: short stacking energy: -124.357 Base-Backbone interact. energy: -0.779 local terms energy: -107.708919 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -30.860 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: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -420.253500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.253500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.253500 (E_RNA) where: Base-Base interactions energy: -309.057 where: short stacking energy: -121.294 Base-Backbone interact. energy: -0.022 local terms energy: -111.174848 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -299.852397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.852397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.852397 (E_RNA) where: Base-Base interactions energy: -207.121 where: short stacking energy: -88.315 Base-Backbone interact. energy: -0.229 local terms energy: -93.330815 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -142.879199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.879199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.879199 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -41.866 Base-Backbone interact. energy: -0.613 local terms energy: -81.992727 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -125.426526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.426526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.426526 (E_RNA) where: Base-Base interactions energy: -44.203 where: short stacking energy: -35.517 Base-Backbone interact. energy: 0.829 local terms energy: -82.402131 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -105.530146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.530146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.530146 (E_RNA) where: Base-Base interactions energy: -34.521 where: short stacking energy: -31.838 Base-Backbone interact. energy: -0.697 local terms energy: -70.612494 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -511.780156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.780156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780156 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.000 local terms energy: -143.918256 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -461.748860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.748860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.748860 (E_RNA) where: Base-Base interactions energy: -348.256 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.097 local terms energy: -114.466654 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -439.585362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.585362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.585362 (E_RNA) where: Base-Base interactions energy: -316.069 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.424 local terms energy: -123.245368 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -411.875538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.875538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.875538 (E_RNA) where: Base-Base interactions energy: -296.551 where: short stacking energy: -112.706 Base-Backbone interact. energy: 0.662 local terms energy: -115.986808 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -27.496 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: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -304.252276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.252276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.252276 (E_RNA) where: Base-Base interactions energy: -210.380 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.199 local terms energy: -93.673202 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -20.586 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: 5 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -158.804744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.804744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.804744 (E_RNA) where: Base-Base interactions energy: -71.603 where: short stacking energy: -41.512 Base-Backbone interact. energy: -0.478 local terms energy: -86.723524 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -113.350057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.350057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.350057 (E_RNA) where: Base-Base interactions energy: -40.439 where: short stacking energy: -32.817 Base-Backbone interact. energy: -0.299 local terms energy: -72.612122 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -87.404400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.404400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.404400 (E_RNA) where: Base-Base interactions energy: -35.952 where: short stacking energy: -24.678 Base-Backbone interact. energy: 0.595 local terms energy: -52.047709 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: 3.310 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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -520.532588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.532588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.532588 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.001 local terms energy: -141.925661 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -465.676032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.676032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.676032 (E_RNA) where: Base-Base interactions energy: -349.756 where: short stacking energy: -129.606 Base-Backbone interact. energy: -0.198 local terms energy: -116.336692 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -445.016073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.016073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.016073 (E_RNA) where: Base-Base interactions energy: -323.890 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.440 local terms energy: -121.987911 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -411.704248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.704248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.704248 (E_RNA) where: Base-Base interactions energy: -295.808 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.330 local terms energy: -115.566814 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -319.880030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.880030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.880030 (E_RNA) where: Base-Base interactions energy: -213.351 where: short stacking energy: -95.714 Base-Backbone interact. energy: -0.247 local terms energy: -106.282212 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -180.246374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.246374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.246374 (E_RNA) where: Base-Base interactions energy: -107.933 where: short stacking energy: -60.222 Base-Backbone interact. energy: -1.741 local terms energy: -70.572753 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -121.145466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.145466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.145466 (E_RNA) where: Base-Base interactions energy: -42.738 where: short stacking energy: -38.513 Base-Backbone interact. energy: -0.873 local terms energy: -77.533845 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -97.656708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.656708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.656708 (E_RNA) where: Base-Base interactions energy: -26.280 where: short stacking energy: -23.403 Base-Backbone interact. energy: -0.389 local terms energy: -70.987446 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: 6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -514.854602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.854602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.854602 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -139.732 Base-Backbone interact. energy: -0.740 local terms energy: -143.030140 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -457.696079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.696079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.696079 (E_RNA) where: Base-Base interactions energy: -334.456 where: short stacking energy: -113.210 Base-Backbone interact. energy: -0.657 local terms energy: -123.535372 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -445.958430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.958430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.958430 (E_RNA) where: Base-Base interactions energy: -326.067 where: short stacking energy: -119.546 Base-Backbone interact. energy: 0.108 local terms energy: -120.188988 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -412.726618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.726618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.726618 (E_RNA) where: Base-Base interactions energy: -299.743 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.278 local terms energy: -112.705228 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -296.698852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.698852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.698852 (E_RNA) where: Base-Base interactions energy: -184.350 where: short stacking energy: -80.629 Base-Backbone interact. energy: -0.601 local terms energy: -111.747892 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -175.985892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.985892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.985892 (E_RNA) where: Base-Base interactions energy: -98.429 where: short stacking energy: -53.128 Base-Backbone interact. energy: 0.370 local terms energy: -77.927182 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -105.416395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.416395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.416395 (E_RNA) where: Base-Base interactions energy: -38.086 where: short stacking energy: -31.791 Base-Backbone interact. energy: 1.362 local terms energy: -68.692624 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: 10.962 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -87.353479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.353479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.353479 (E_RNA) where: Base-Base interactions energy: -19.691 where: short stacking energy: -18.495 Base-Backbone interact. energy: -0.793 local terms energy: -66.869365 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: 6.109 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -515.568267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.568267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.568267 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -136.640 Base-Backbone interact. energy: -0.001 local terms energy: -141.360781 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -41.274 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -453.459305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.459305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459305 (E_RNA) where: Base-Base interactions energy: -335.242 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.925 local terms energy: -117.779655 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -451.991751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.991751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.991751 (E_RNA) where: Base-Base interactions energy: -333.040 where: short stacking energy: -124.056 Base-Backbone interact. energy: -0.269 local terms energy: -118.683467 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -421.652999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.652999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.652999 (E_RNA) where: Base-Base interactions energy: -298.167 where: short stacking energy: -105.650 Base-Backbone interact. energy: -0.261 local terms energy: -123.225377 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -26.932 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: 7 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -288.754551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.754551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.754551 (E_RNA) where: Base-Base interactions energy: -177.673 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.094 local terms energy: -110.986705 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -18.591 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: 5 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -174.463004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.463004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.463004 (E_RNA) where: Base-Base interactions energy: -101.616 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.032 local terms energy: -72.814550 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -110.077534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.077534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.077534 (E_RNA) where: Base-Base interactions energy: -48.938 where: short stacking energy: -37.592 Base-Backbone interact. energy: 2.617 local terms energy: -63.756950 where: bonds (distance) C4'-P energy: -7.513 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -10.770 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -99.438428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.438428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.438428 (E_RNA) where: Base-Base interactions energy: -41.249 where: short stacking energy: -26.952 Base-Backbone interact. energy: 1.691 local terms energy: -59.880937 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: 9.060 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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -513.976641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.976641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.976641 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.001 local terms energy: -137.734017 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -445.483245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.483245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.483245 (E_RNA) where: Base-Base interactions energy: -329.520 where: short stacking energy: -115.951 Base-Backbone interact. energy: -0.195 local terms energy: -116.888830 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -439.556614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.556614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.556614 (E_RNA) where: Base-Base interactions energy: -318.960 where: short stacking energy: -114.236 Base-Backbone interact. energy: -0.336 local terms energy: -120.984275 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -435.286773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.286773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.286773 (E_RNA) where: Base-Base interactions energy: -321.202 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.034 local terms energy: -114.050540 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -279.531323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.531323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.531323 (E_RNA) where: Base-Base interactions energy: -175.486 where: short stacking energy: -79.973 Base-Backbone interact. energy: -0.778 local terms energy: -103.267461 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -169.850038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.850038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.850038 (E_RNA) where: Base-Base interactions energy: -83.252 where: short stacking energy: -37.961 Base-Backbone interact. energy: -0.631 local terms energy: -85.967100 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -104.952046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.952046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.952046 (E_RNA) where: Base-Base interactions energy: -32.022 where: short stacking energy: -23.261 Base-Backbone interact. energy: -0.657 local terms energy: -72.273129 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: 6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -100.858710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.858710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.858710 (E_RNA) where: Base-Base interactions energy: -29.059 where: short stacking energy: -22.491 Base-Backbone interact. energy: -0.769 local terms energy: -71.031463 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: 2.625 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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -515.204006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.204006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.204006 (E_RNA) where: Base-Base interactions energy: -375.502 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.238 local terms energy: -139.463587 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -444.628669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.628669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.628669 (E_RNA) where: Base-Base interactions energy: -333.317 where: short stacking energy: -126.881 Base-Backbone interact. energy: 0.031 local terms energy: -111.342101 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -446.546662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.546662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.546662 (E_RNA) where: Base-Base interactions energy: -325.855 where: short stacking energy: -123.030 Base-Backbone interact. energy: -0.366 local terms energy: -120.325108 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -429.491039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.491039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.491039 (E_RNA) where: Base-Base interactions energy: -315.340 where: short stacking energy: -114.767 Base-Backbone interact. energy: -0.154 local terms energy: -113.997264 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -299.623667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.623667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.623667 (E_RNA) where: Base-Base interactions energy: -197.851 where: short stacking energy: -84.354 Base-Backbone interact. energy: -1.315 local terms energy: -100.457907 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -183.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.033338 (E_RNA) where: Base-Base interactions energy: -91.447 where: short stacking energy: -53.361 Base-Backbone interact. energy: -0.878 local terms energy: -90.708836 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -7.095 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: 2 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -124.202218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.202218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.202218 (E_RNA) where: Base-Base interactions energy: -49.443 where: short stacking energy: -46.893 Base-Backbone interact. energy: -0.417 local terms energy: -74.342214 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -9.333 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -86.583559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.583559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.583559 (E_RNA) where: Base-Base interactions energy: -14.390 where: short stacking energy: -14.192 Base-Backbone interact. energy: -1.277 local terms energy: -70.916502 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: 12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -521.920422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.920422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.920422 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.453 local terms energy: -141.541143 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -446.965806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.965806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.965806 (E_RNA) where: Base-Base interactions energy: -334.456 where: short stacking energy: -127.924 Base-Backbone interact. energy: -0.163 local terms energy: -112.456465 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -444.784536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.784536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.784536 (E_RNA) where: Base-Base interactions energy: -326.921 where: short stacking energy: -115.002 Base-Backbone interact. energy: -0.275 local terms energy: -117.588039 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -447.207517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.207517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.207517 (E_RNA) where: Base-Base interactions energy: -326.761 where: short stacking energy: -117.901 Base-Backbone interact. energy: -0.294 local terms energy: -120.152260 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -28.220 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -298.904965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.904965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.904965 (E_RNA) where: Base-Base interactions energy: -196.826 where: short stacking energy: -83.748 Base-Backbone interact. energy: -0.277 local terms energy: -101.807919 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -202.126186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.126186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.126186 (E_RNA) where: Base-Base interactions energy: -120.281 where: short stacking energy: -61.040 Base-Backbone interact. energy: -0.305 local terms energy: -81.539527 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -110.715820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.715820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.715820 (E_RNA) where: Base-Base interactions energy: -34.036 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.473 local terms energy: -76.207048 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -6.538 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -101.893874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.893874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.893874 (E_RNA) where: Base-Base interactions energy: -33.255 where: short stacking energy: -23.620 Base-Backbone interact. energy: -0.324 local terms energy: -68.315122 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: 3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -515.611185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.611185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.611185 (E_RNA) where: Base-Base interactions energy: -374.039 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.239 local terms energy: -141.333374 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -42.373 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: 8 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -465.705692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.705692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.705692 (E_RNA) where: Base-Base interactions energy: -339.537 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.582 local terms energy: -125.587230 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -33.892 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: 4 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -441.858935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858935 (E_RNA) where: Base-Base interactions energy: -326.196 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.340 local terms energy: -115.803287 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -431.618016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.618016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.618016 (E_RNA) where: Base-Base interactions energy: -319.602 where: short stacking energy: -111.618 Base-Backbone interact. energy: -0.264 local terms energy: -111.752378 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -311.993801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.993801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.993801 (E_RNA) where: Base-Base interactions energy: -201.290 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.708 local terms energy: -109.996083 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -208.674913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.674913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.674913 (E_RNA) where: Base-Base interactions energy: -120.854 where: short stacking energy: -57.802 Base-Backbone interact. energy: -0.948 local terms energy: -86.872388 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -102.874319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.874319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.874319 (E_RNA) where: Base-Base interactions energy: -37.510 where: short stacking energy: -27.821 Base-Backbone interact. energy: 0.420 local terms energy: -65.784090 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.448 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -95.466197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.466197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.466197 (E_RNA) where: Base-Base interactions energy: -29.158 where: short stacking energy: -22.211 Base-Backbone interact. energy: -0.170 local terms energy: -66.137871 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: 7.522 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -458.816753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.816753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.816753 (E_RNA) where: Base-Base interactions energy: -334.712 where: short stacking energy: -120.240 Base-Backbone interact. energy: -0.264 local terms energy: -124.668432 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -508.813929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.813929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.813929 (E_RNA) where: Base-Base interactions energy: -372.186 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.000 local terms energy: -136.627792 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -441.610536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.610536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.610536 (E_RNA) where: Base-Base interactions energy: -331.071 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.122 local terms energy: -110.417688 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -26.953 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: 1 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -435.807813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.807813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.807813 (E_RNA) where: Base-Base interactions energy: -318.436 where: short stacking energy: -115.319 Base-Backbone interact. energy: 0.160 local terms energy: -117.531973 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -301.990523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.990523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.990523 (E_RNA) where: Base-Base interactions energy: -190.046 where: short stacking energy: -74.408 Base-Backbone interact. energy: -0.566 local terms energy: -111.378350 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -208.100932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.100932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.100932 (E_RNA) where: Base-Base interactions energy: -121.614 where: short stacking energy: -38.919 Base-Backbone interact. energy: -0.292 local terms energy: -86.195294 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -9.667 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: 2 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -109.743910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.743910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.743910 (E_RNA) where: Base-Base interactions energy: -46.518 where: short stacking energy: -21.349 Base-Backbone interact. energy: -0.572 local terms energy: -62.654337 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: 7.384 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: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -98.700139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.700139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.700139 (E_RNA) where: Base-Base interactions energy: -31.019 where: short stacking energy: -20.908 Base-Backbone interact. energy: -0.612 local terms energy: -67.068908 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: 3.122 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -467.379432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.379432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.379432 (E_RNA) where: Base-Base interactions energy: -341.540 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.012 local terms energy: -126.302406 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -510.948817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.948817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948817 (E_RNA) where: Base-Base interactions energy: -373.839 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.001 local terms energy: -137.109311 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -429.793397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.793397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.793397 (E_RNA) where: Base-Base interactions energy: -329.645 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.100 local terms energy: -100.048876 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -29.980 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: 1 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -441.825899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.825899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.825899 (E_RNA) where: Base-Base interactions energy: -329.038 where: short stacking energy: -116.760 Base-Backbone interact. energy: 0.069 local terms energy: -112.857562 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -306.457553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.457553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.457553 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.365 local terms energy: -105.017438 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -210.754004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.754004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.754004 (E_RNA) where: Base-Base interactions energy: -134.630 where: short stacking energy: -50.552 Base-Backbone interact. energy: -0.919 local terms energy: -75.205201 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -131.349283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.349283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.349283 (E_RNA) where: Base-Base interactions energy: -72.699 where: short stacking energy: -34.863 Base-Backbone interact. energy: -0.013 local terms energy: -58.636956 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: 7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -106.173861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.173861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.173861 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -30.732 Base-Backbone interact. energy: -0.163 local terms energy: -63.407450 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -8.874 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: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -511.036640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.036640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.036640 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -137.948 Base-Backbone interact. energy: -0.122 local terms energy: -133.842637 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -470.157487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.157487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.157487 (E_RNA) where: Base-Base interactions energy: -341.049 where: short stacking energy: -123.527 Base-Backbone interact. energy: 0.354 local terms energy: -130.701566 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -448.936737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.936737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.936737 (E_RNA) where: Base-Base interactions energy: -324.551 where: short stacking energy: -122.749 Base-Backbone interact. energy: 0.803 local terms energy: -125.189207 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -437.733298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.733298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.733298 (E_RNA) where: Base-Base interactions energy: -314.075 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.409 local terms energy: -123.249489 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -33.885 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: 7 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -326.426274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.426274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.426274 (E_RNA) where: Base-Base interactions energy: -219.209 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.229 local terms energy: -106.988011 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -197.183036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.183036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.183036 (E_RNA) where: Base-Base interactions energy: -117.936 where: short stacking energy: -43.042 Base-Backbone interact. energy: -1.130 local terms energy: -78.116917 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -1.128 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -115.176990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.176990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.176990 (E_RNA) where: Base-Base interactions energy: -56.799 where: short stacking energy: -30.531 Base-Backbone interact. energy: -0.803 local terms energy: -57.820346 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: 4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -105.772591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.772591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.772591 (E_RNA) where: Base-Base interactions energy: -41.883 where: short stacking energy: -33.783 Base-Backbone interact. energy: -0.393 local terms energy: -63.497188 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -510.268967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.268967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.268967 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.001 local terms energy: -134.781251 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -41.997 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: 421 Temperature: 0.964286 Total energy: -441.363861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.363861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.363861 (E_RNA) where: Base-Base interactions energy: -318.920 where: short stacking energy: -120.453 Base-Backbone interact. energy: 0.352 local terms energy: -122.795964 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -27.866 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -471.915491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.915491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.915491 (E_RNA) where: Base-Base interactions energy: -349.761 where: short stacking energy: -131.927 Base-Backbone interact. energy: -0.697 local terms energy: -123.372822 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -445.294655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.294655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.294655 (E_RNA) where: Base-Base interactions energy: -334.080 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.152 local terms energy: -111.061974 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -29.986 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: 7 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -314.013585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.013585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.013585 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.328 local terms energy: -103.759522 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -25.098 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -199.635966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.635966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.635966 (E_RNA) where: Base-Base interactions energy: -117.269 where: short stacking energy: -44.580 Base-Backbone interact. energy: 2.176 local terms energy: -84.542690 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -112.843101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.843101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.843101 (E_RNA) where: Base-Base interactions energy: -48.029 where: short stacking energy: -46.071 Base-Backbone interact. energy: -0.683 local terms energy: -64.130872 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -105.822504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.822504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.822504 (E_RNA) where: Base-Base interactions energy: -39.723 where: short stacking energy: -29.481 Base-Backbone interact. energy: -0.276 local terms energy: -65.824151 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -511.824700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.824700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.824700 (E_RNA) where: Base-Base interactions energy: -365.213 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.041 local terms energy: -146.570611 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.959 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: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -442.232721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.232721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.232721 (E_RNA) where: Base-Base interactions energy: -323.816 where: short stacking energy: -116.915 Base-Backbone interact. energy: -0.389 local terms energy: -118.027907 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -476.042623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.042623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.042623 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -132.902 Base-Backbone interact. energy: 0.007 local terms energy: -131.984598 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -440.029341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.029341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.029341 (E_RNA) where: Base-Base interactions energy: -321.014 where: short stacking energy: -113.587 Base-Backbone interact. energy: -0.719 local terms energy: -118.296211 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -29.122 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: 7 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -297.008623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.008623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.008623 (E_RNA) where: Base-Base interactions energy: -198.389 where: short stacking energy: -79.585 Base-Backbone interact. energy: 0.124 local terms energy: -98.743670 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -205.287896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.287896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.287896 (E_RNA) where: Base-Base interactions energy: -121.799 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.380 local terms energy: -84.359715 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -111.623580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623580 (E_RNA) where: Base-Base interactions energy: -32.354 where: short stacking energy: -28.054 Base-Backbone interact. energy: -0.600 local terms energy: -78.669529 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: 0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -101.499188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.499188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.499188 (E_RNA) where: Base-Base interactions energy: -37.697 where: short stacking energy: -29.772 Base-Backbone interact. energy: 0.058 local terms energy: -63.939873 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -4.850 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: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -520.606644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.606644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.606644 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.360 local terms energy: -140.147446 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.691 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: 8 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -470.776511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.776511 (E_RNA) where: Base-Base interactions energy: -351.324 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.094 local terms energy: -120.134369 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -446.719708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.719708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.719708 (E_RNA) where: Base-Base interactions energy: -321.975 where: short stacking energy: -120.108 Base-Backbone interact. energy: 0.259 local terms energy: -125.003362 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -434.574257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.574257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.574257 (E_RNA) where: Base-Base interactions energy: -324.536 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.310 local terms energy: -109.727577 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -311.096945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.096945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.096945 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -84.764 Base-Backbone interact. energy: -0.539 local terms energy: -92.957919 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -207.602988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.602988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.602988 (E_RNA) where: Base-Base interactions energy: -125.346 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.509 local terms energy: -84.777398 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -115.440490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.440490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.440490 (E_RNA) where: Base-Base interactions energy: -24.778 where: short stacking energy: -24.435 Base-Backbone interact. energy: -0.152 local terms energy: -90.510331 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -1.299 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -93.262724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.262724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.262724 (E_RNA) where: Base-Base interactions energy: -25.410 where: short stacking energy: -22.203 Base-Backbone interact. energy: 0.502 local terms energy: -69.029101 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -14.138 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: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -517.382593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.382593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.382593 (E_RNA) where: Base-Base interactions energy: -377.048 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.290 local terms energy: -140.044515 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -463.930757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.930757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930757 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -133.628 Base-Backbone interact. energy: -0.004 local terms energy: -118.858847 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -454.814507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.814507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.814507 (E_RNA) where: Base-Base interactions energy: -348.472 where: short stacking energy: -124.667 Base-Backbone interact. energy: -0.819 local terms energy: -105.523220 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -30.910 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: 1 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -424.092715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.092715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.092715 (E_RNA) where: Base-Base interactions energy: -307.341 where: short stacking energy: -119.478 Base-Backbone interact. energy: -0.393 local terms energy: -116.358135 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -297.556056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.556056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.556056 (E_RNA) where: Base-Base interactions energy: -196.355 where: short stacking energy: -82.714 Base-Backbone interact. energy: -0.507 local terms energy: -100.694591 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -200.064479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.064479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.064479 (E_RNA) where: Base-Base interactions energy: -120.227 where: short stacking energy: -47.894 Base-Backbone interact. energy: -1.130 local terms energy: -78.708001 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -16.129 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -109.069308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.069308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.069308 (E_RNA) where: Base-Base interactions energy: -47.424 where: short stacking energy: -34.277 Base-Backbone interact. energy: -0.433 local terms energy: -61.340283 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -15.862 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: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -98.456693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.456693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.456693 (E_RNA) where: Base-Base interactions energy: -32.003 where: short stacking energy: -26.318 Base-Backbone interact. energy: 0.111 local terms energy: -68.103892 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -513.061276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.061276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.061276 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.000 local terms energy: -137.418503 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -40.675 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: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -463.497723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.497723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.497723 (E_RNA) where: Base-Base interactions energy: -345.620 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.003 local terms energy: -117.874597 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -37.436 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: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -460.675630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.675630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.675630 (E_RNA) where: Base-Base interactions energy: -339.501 where: short stacking energy: -123.513 Base-Backbone interact. energy: -0.443 local terms energy: -120.731684 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -32.998 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: 1 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -424.643940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.643940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.643940 (E_RNA) where: Base-Base interactions energy: -310.901 where: short stacking energy: -118.857 Base-Backbone interact. energy: -1.722 local terms energy: -112.021449 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -30.483 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: 425 Temperature: 1.157143 Total energy: -298.116942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.116942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.116942 (E_RNA) where: Base-Base interactions energy: -190.718 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.223 local terms energy: -107.176668 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -218.726395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.726395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.726395 (E_RNA) where: Base-Base interactions energy: -131.250 where: short stacking energy: -55.517 Base-Backbone interact. energy: -0.143 local terms energy: -87.733378 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -115.936206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.936206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.936206 (E_RNA) where: Base-Base interactions energy: -44.243 where: short stacking energy: -26.086 Base-Backbone interact. energy: -0.507 local terms energy: -71.186017 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: 7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -106.628806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.628806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.628806 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.078 local terms energy: -63.330841 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 7.144 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -509.949294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.949294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.949294 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.122 local terms energy: -136.659902 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -42.315 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: 8 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -480.081499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.081499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.081499 (E_RNA) where: Base-Base interactions energy: -355.447 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.588 local terms energy: -125.150085 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -17.953 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: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -427.456130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.456130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.456130 (E_RNA) where: Base-Base interactions energy: -314.521 where: short stacking energy: -118.045 Base-Backbone interact. energy: 0.559 local terms energy: -113.494214 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -447.151060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.151060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.151060 (E_RNA) where: Base-Base interactions energy: -344.301 where: short stacking energy: -122.079 Base-Backbone interact. energy: -1.017 local terms energy: -101.832333 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -300.321850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.321850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.321850 (E_RNA) where: Base-Base interactions energy: -206.568 where: short stacking energy: -91.975 Base-Backbone interact. energy: 0.074 local terms energy: -93.827598 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -217.413869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.413869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.413869 (E_RNA) where: Base-Base interactions energy: -137.285 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.354 local terms energy: -80.403089 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -111.526633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.526633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.526633 (E_RNA) where: Base-Base interactions energy: -46.154 where: short stacking energy: -36.324 Base-Backbone interact. energy: -0.361 local terms energy: -65.012069 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -104.615358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.615358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.615358 (E_RNA) where: Base-Base interactions energy: -44.539 where: short stacking energy: -22.669 Base-Backbone interact. energy: -0.960 local terms energy: -59.116417 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -7.789 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -511.623767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.623767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.623767 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.005 local terms energy: -133.472528 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -43.000 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: 8 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -491.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008971 (E_RNA) where: Base-Base interactions energy: -358.440 where: short stacking energy: -133.209 Base-Backbone interact. energy: -0.003 local terms energy: -132.566754 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -438.939922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.939922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.939922 (E_RNA) where: Base-Base interactions energy: -322.238 where: short stacking energy: -116.316 Base-Backbone interact. energy: 1.766 local terms energy: -118.468495 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -428.782439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.782439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.782439 (E_RNA) where: Base-Base interactions energy: -316.217 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.542 local terms energy: -116.020138 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -298.182970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.182970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.182970 (E_RNA) where: Base-Base interactions energy: -211.017 where: short stacking energy: -94.034 Base-Backbone interact. energy: 0.017 local terms energy: -87.182916 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -232.456294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.456294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.456294 (E_RNA) where: Base-Base interactions energy: -150.535 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.649 local terms energy: -81.272744 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -116.665207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.665207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.665207 (E_RNA) where: Base-Base interactions energy: -49.245 where: short stacking energy: -39.184 Base-Backbone interact. energy: 0.514 local terms energy: -67.933933 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: 1.859 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: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -113.327905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.327905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.327905 (E_RNA) where: Base-Base interactions energy: -54.598 where: short stacking energy: -39.683 Base-Backbone interact. energy: 4.342 local terms energy: -63.072197 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -521.213328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.213328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.213328 (E_RNA) where: Base-Base interactions energy: -385.679 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.000 local terms energy: -135.534090 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -494.237921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.237921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.237921 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.015 local terms energy: -136.550909 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -447.929954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.929954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.929954 (E_RNA) where: Base-Base interactions energy: -321.952 where: short stacking energy: -117.069 Base-Backbone interact. energy: 0.852 local terms energy: -126.830071 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.201 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -434.996711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.996711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.996711 (E_RNA) where: Base-Base interactions energy: -331.180 where: short stacking energy: -112.878 Base-Backbone interact. energy: 0.772 local terms energy: -107.646246 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.869 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: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -290.466344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.466344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.466344 (E_RNA) where: Base-Base interactions energy: -194.819 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.375 local terms energy: -95.272330 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -249.741276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.741276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.741276 (E_RNA) where: Base-Base interactions energy: -164.689 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.320 local terms energy: -85.162115 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -140.024709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.024709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.024709 (E_RNA) where: Base-Base interactions energy: -59.436 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.514 local terms energy: -80.075339 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -3.806 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: 428 Temperature: 1.350000 Total energy: -101.964161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.964161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.964161 (E_RNA) where: Base-Base interactions energy: -44.100 where: short stacking energy: -38.305 Base-Backbone interact. energy: -0.286 local terms energy: -57.578696 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: 6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -515.658821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.658821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.658821 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.575 local terms energy: -131.964034 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -496.999474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.999474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.999474 (E_RNA) where: Base-Base interactions energy: -370.440 where: short stacking energy: -136.960 Base-Backbone interact. energy: -0.296 local terms energy: -127.615794 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -428.887195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.887195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.887195 (E_RNA) where: Base-Base interactions energy: -310.714 where: short stacking energy: -115.334 Base-Backbone interact. energy: 2.798 local terms energy: -120.970532 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -29.998 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: 429 Temperature: 1.092857 Total energy: -452.513914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.513914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.513914 (E_RNA) where: Base-Base interactions energy: -348.097 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.174 local terms energy: -107.475944 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -282.507718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.507718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.507718 (E_RNA) where: Base-Base interactions energy: -183.827 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.674 local terms energy: -98.006140 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -238.154533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.154533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.154533 (E_RNA) where: Base-Base interactions energy: -154.496 where: short stacking energy: -66.978 Base-Backbone interact. energy: 2.755 local terms energy: -86.413260 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -9.419 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: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -118.289385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.289385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.289385 (E_RNA) where: Base-Base interactions energy: -64.616 where: short stacking energy: -30.610 Base-Backbone interact. energy: 0.188 local terms energy: -53.861463 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: 6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -117.985935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.985935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.985935 (E_RNA) where: Base-Base interactions energy: -52.891 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.412 local terms energy: -64.682862 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: 4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -532.274889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.274889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.274889 (E_RNA) where: Base-Base interactions energy: -385.039 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.000 local terms energy: -147.236143 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -493.395580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.395580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.395580 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.005 local terms energy: -130.300391 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -454.197638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.197638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.197638 (E_RNA) where: Base-Base interactions energy: -345.589 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.194 local terms energy: -110.187028 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -431.327741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.327741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.327741 (E_RNA) where: Base-Base interactions energy: -302.726 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.066 local terms energy: -128.536051 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -306.280855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.280855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.280855 (E_RNA) where: Base-Base interactions energy: -212.983 where: short stacking energy: -87.421 Base-Backbone interact. energy: -0.485 local terms energy: -92.813078 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -16.107 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: 5 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -254.078797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.078797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.078797 (E_RNA) where: Base-Base interactions energy: -171.353 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.573 local terms energy: -82.152344 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -115.367972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.367972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.367972 (E_RNA) where: Base-Base interactions energy: -44.465 where: short stacking energy: -40.795 Base-Backbone interact. energy: 0.102 local terms energy: -71.004677 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -105.502272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.502272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.502272 (E_RNA) where: Base-Base interactions energy: -46.612 where: short stacking energy: -32.394 Base-Backbone interact. energy: 0.538 local terms energy: -60.669732 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: 7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -512.912610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.912610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.912610 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.001 local terms energy: -137.173961 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -492.391859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.391859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.391859 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -132.626 Base-Backbone interact. energy: -0.412 local terms energy: -129.611443 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -459.296863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.296863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.296863 (E_RNA) where: Base-Base interactions energy: -345.699 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.486 local terms energy: -113.333210 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -442.113683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.113683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.113683 (E_RNA) where: Base-Base interactions energy: -328.868 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.449 local terms energy: -112.796304 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -299.845369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.845369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.845369 (E_RNA) where: Base-Base interactions energy: -204.814 where: short stacking energy: -84.200 Base-Backbone interact. energy: -0.214 local terms energy: -94.816958 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -21.541 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: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -258.829881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.829881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.829881 (E_RNA) where: Base-Base interactions energy: -163.322 where: short stacking energy: -75.255 Base-Backbone interact. energy: -0.322 local terms energy: -95.185162 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -124.627148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.627148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.627148 (E_RNA) where: Base-Base interactions energy: -55.711 where: short stacking energy: -35.852 Base-Backbone interact. energy: 0.589 local terms energy: -69.505831 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -97.377856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.377856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.377856 (E_RNA) where: Base-Base interactions energy: -27.567 where: short stacking energy: -22.468 Base-Backbone interact. energy: -0.621 local terms energy: -69.189598 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -9.107 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -493.793697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.793697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.793697 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.014 local terms energy: -134.821295 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -516.466665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.466665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.466665 (E_RNA) where: Base-Base interactions energy: -372.238 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.001 local terms energy: -144.228063 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -455.550322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.550322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.550322 (E_RNA) where: Base-Base interactions energy: -335.750 where: short stacking energy: -120.910 Base-Backbone interact. energy: -0.330 local terms energy: -119.935303 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -433.241553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.241553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.241553 (E_RNA) where: Base-Base interactions energy: -319.374 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.187 local terms energy: -113.680996 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -29.510 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: 7 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -289.864875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.864875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.864875 (E_RNA) where: Base-Base interactions energy: -193.501 where: short stacking energy: -79.154 Base-Backbone interact. energy: -0.346 local terms energy: -96.017168 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -254.712704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.712704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.712704 (E_RNA) where: Base-Base interactions energy: -165.242 where: short stacking energy: -84.263 Base-Backbone interact. energy: -0.284 local terms energy: -89.186752 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -104.049473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.049473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.049473 (E_RNA) where: Base-Base interactions energy: -24.206 where: short stacking energy: -21.266 Base-Backbone interact. energy: 1.606 local terms energy: -81.449945 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -11.163 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -99.809872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.809872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.809872 (E_RNA) where: Base-Base interactions energy: -35.707 where: short stacking energy: -15.842 Base-Backbone interact. energy: -0.082 local terms energy: -64.020336 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -8.349 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -506.581598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.581598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.581598 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.001 local terms energy: -132.522133 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -515.472961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.472961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.472961 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -141.940 Base-Backbone interact. energy: -0.588 local terms energy: -136.544127 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -467.287168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.287168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.287168 (E_RNA) where: Base-Base interactions energy: -349.291 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.339 local terms energy: -117.656831 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -403.827121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.827121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.827121 (E_RNA) where: Base-Base interactions energy: -299.424 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.481 local terms energy: -103.921783 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -29.375 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -302.099347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.099347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.099347 (E_RNA) where: Base-Base interactions energy: -205.841 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.457 local terms energy: -95.801964 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -271.484667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.484667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.484667 (E_RNA) where: Base-Base interactions energy: -176.315 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.603 local terms energy: -94.902051 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -122.333535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.333535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.333535 (E_RNA) where: Base-Base interactions energy: -47.769 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.158 local terms energy: -74.406048 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -117.312468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.312468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.312468 (E_RNA) where: Base-Base interactions energy: -52.723 where: short stacking energy: -39.839 Base-Backbone interact. energy: -0.942 local terms energy: -63.690177 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -0.984 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -503.488445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.488445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.488445 (E_RNA) where: Base-Base interactions energy: -380.912 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.001 local terms energy: -123.367175 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -509.814451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.814451 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -143.144 Base-Backbone interact. energy: -0.001 local terms energy: -133.657047 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -470.157461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.157461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.157461 (E_RNA) where: Base-Base interactions energy: -351.179 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.031 local terms energy: -119.438157 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -415.361800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.361800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.361800 (E_RNA) where: Base-Base interactions energy: -297.017 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.520 local terms energy: -117.824902 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -21.943 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: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -300.927142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.927142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.927142 (E_RNA) where: Base-Base interactions energy: -189.100 where: short stacking energy: -74.541 Base-Backbone interact. energy: -0.640 local terms energy: -111.186773 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -15.488 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: 5 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -260.704886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.704886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.704886 (E_RNA) where: Base-Base interactions energy: -164.770 where: short stacking energy: -77.047 Base-Backbone interact. energy: -0.378 local terms energy: -96.455156 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -96.979019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.979019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.979019 (E_RNA) where: Base-Base interactions energy: -32.127 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.484 local terms energy: -64.368031 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: 7.858 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -101.331853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.331853 (E_RNA) where: Base-Base interactions energy: -34.164 where: short stacking energy: -33.174 Base-Backbone interact. energy: 0.363 local terms energy: -68.548432 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -498.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.749447 (E_RNA) where: Base-Base interactions energy: -363.631 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.713 local terms energy: -134.405542 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -503.381115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.381115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.381115 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.001 local terms energy: -136.457230 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -23.167 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: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -464.932150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.932150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.932150 (E_RNA) where: Base-Base interactions energy: -353.598 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.033 local terms energy: -111.596806 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -429.395303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.395303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.395303 (E_RNA) where: Base-Base interactions energy: -308.030 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.025 local terms energy: -121.340442 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -297.647510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.647510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.647510 (E_RNA) where: Base-Base interactions energy: -190.943 where: short stacking energy: -83.313 Base-Backbone interact. energy: -0.224 local terms energy: -106.480913 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -18.476 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: 5 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -245.444975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.444975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.444975 (E_RNA) where: Base-Base interactions energy: -152.747 where: short stacking energy: -66.165 Base-Backbone interact. energy: -0.480 local terms energy: -92.218188 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -95.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.275440 (E_RNA) where: Base-Base interactions energy: -41.135 where: short stacking energy: -37.468 Base-Backbone interact. energy: -0.505 local terms energy: -54.570244 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: 1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -87.817081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.817081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.817081 (E_RNA) where: Base-Base interactions energy: -22.591 where: short stacking energy: -20.175 Base-Backbone interact. energy: 1.555 local terms energy: -66.781532 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: 5.109 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -510.372781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.372781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.372781 (E_RNA) where: Base-Base interactions energy: -378.493 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.001 local terms energy: -131.878535 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -41.165 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: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -486.396274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.396274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.396274 (E_RNA) where: Base-Base interactions energy: -362.226 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.003 local terms energy: -124.166819 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -426.826202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.826202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.826202 (E_RNA) where: Base-Base interactions energy: -308.857 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.136 local terms energy: -117.833669 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -27.838 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: 4 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -453.258639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.258639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.258639 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -124.718 Base-Backbone interact. energy: -0.012 local terms energy: -106.892840 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -314.099967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.099967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.099967 (E_RNA) where: Base-Base interactions energy: -203.597 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.272 local terms energy: -110.230604 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -229.852254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.852254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.852254 (E_RNA) where: Base-Base interactions energy: -149.632 where: short stacking energy: -50.902 Base-Backbone interact. energy: -0.005 local terms energy: -80.679424 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -100.491337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.491337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.491337 (E_RNA) where: Base-Base interactions energy: -29.291 where: short stacking energy: -12.607 Base-Backbone interact. energy: 0.559 local terms energy: -71.759407 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: 8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -109.534240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.534240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.534240 (E_RNA) where: Base-Base interactions energy: -32.930 where: short stacking energy: -27.388 Base-Backbone interact. energy: 0.730 local terms energy: -77.334636 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: 2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -510.002528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.002528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.002528 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.001 local terms energy: -137.676838 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -480.946706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.946706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.946706 (E_RNA) where: Base-Base interactions energy: -361.094 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.300 local terms energy: -120.446755 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -438.683610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.683610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.683610 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -119.821 Base-Backbone interact. energy: 0.366 local terms energy: -107.419116 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -24.937 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -448.507230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.507230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.507230 (E_RNA) where: Base-Base interactions energy: -340.006 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.086 local terms energy: -108.415498 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -297.910688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.910688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.910688 (E_RNA) where: Base-Base interactions energy: -200.049 where: short stacking energy: -82.308 Base-Backbone interact. energy: -0.268 local terms energy: -97.594469 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -18.115 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: 5 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -241.728187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.728187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.728187 (E_RNA) where: Base-Base interactions energy: -150.963 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.572 local terms energy: -90.192863 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -108.714425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.714425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.714425 (E_RNA) where: Base-Base interactions energy: -42.193 where: short stacking energy: -27.441 Base-Backbone interact. energy: -0.021 local terms energy: -66.500783 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: 2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -104.893053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.893053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.893053 (E_RNA) where: Base-Base interactions energy: -38.783 where: short stacking energy: -34.602 Base-Backbone interact. energy: -0.403 local terms energy: -65.706683 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -516.343450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.343450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.343450 (E_RNA) where: Base-Base interactions energy: -377.363 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.000 local terms energy: -138.979889 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -42.133 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -478.373792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.373792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.373792 (E_RNA) where: Base-Base interactions energy: -355.423 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.010 local terms energy: -123.170549 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -457.511712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.511712 (E_RNA) where: Base-Base interactions energy: -335.323 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.250 local terms energy: -121.938293 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -424.652202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.652202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.652202 (E_RNA) where: Base-Base interactions energy: -312.250 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.083 local terms energy: -112.319155 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -287.926901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.926901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.926901 (E_RNA) where: Base-Base interactions energy: -191.754 where: short stacking energy: -73.114 Base-Backbone interact. energy: -0.547 local terms energy: -95.625794 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -15.201 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: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -240.076806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.076806 (E_RNA) where: Base-Base interactions energy: -160.976 where: short stacking energy: -68.397 Base-Backbone interact. energy: -1.082 local terms energy: -78.018776 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -116.285932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.285932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.285932 (E_RNA) where: Base-Base interactions energy: -46.634 where: short stacking energy: -35.643 Base-Backbone interact. energy: -0.477 local terms energy: -69.174539 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -93.743001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.743001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.743001 (E_RNA) where: Base-Base interactions energy: -32.815 where: short stacking energy: -24.517 Base-Backbone interact. energy: -0.328 local terms energy: -62.776856 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: 7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -506.749383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.749383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.749383 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.044 local terms energy: -137.961595 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -455.730186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.730186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.730186 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -124.305 Base-Backbone interact. energy: -0.442 local terms energy: -104.054154 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -12.357 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -476.194138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.194138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.194138 (E_RNA) where: Base-Base interactions energy: -350.835 where: short stacking energy: -132.993 Base-Backbone interact. energy: -0.239 local terms energy: -125.119671 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -38.913 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: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -426.640212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.640212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.640212 (E_RNA) where: Base-Base interactions energy: -306.333 where: short stacking energy: -111.550 Base-Backbone interact. energy: -1.698 local terms energy: -118.608892 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -304.990834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.990834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.990834 (E_RNA) where: Base-Base interactions energy: -209.441 where: short stacking energy: -82.343 Base-Backbone interact. energy: -1.076 local terms energy: -94.473934 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -19.092 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: 5 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -243.867037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.867037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.867037 (E_RNA) where: Base-Base interactions energy: -152.512 where: short stacking energy: -59.209 Base-Backbone interact. energy: -1.021 local terms energy: -90.333473 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -19.025 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -112.916448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.916448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.916448 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -32.591 Base-Backbone interact. energy: -0.167 local terms energy: -72.679799 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -0.712 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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -104.434714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.434714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.434714 (E_RNA) where: Base-Base interactions energy: -34.691 where: short stacking energy: -23.741 Base-Backbone interact. energy: -0.209 local terms energy: -70.176224 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: 4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -520.135529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.135529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.135529 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.043 local terms energy: -139.528544 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -40.878 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: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -484.409861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.409861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.409861 (E_RNA) where: Base-Base interactions energy: -352.492 where: short stacking energy: -127.752 Base-Backbone interact. energy: -0.051 local terms energy: -132.285846 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -441.897929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.897929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.897929 (E_RNA) where: Base-Base interactions energy: -322.688 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.158 local terms energy: -119.052009 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -464.141271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.141271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.141271 (E_RNA) where: Base-Base interactions energy: -349.284 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.062 local terms energy: -114.795217 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -327.385022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.385022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.385022 (E_RNA) where: Base-Base interactions energy: -221.585 where: short stacking energy: -88.872 Base-Backbone interact. energy: 0.225 local terms energy: -106.233951 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -221.579820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.579820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.579820 (E_RNA) where: Base-Base interactions energy: -138.788 where: short stacking energy: -50.840 Base-Backbone interact. energy: 3.765 local terms energy: -86.556538 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -86.906581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.906581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.906581 (E_RNA) where: Base-Base interactions energy: -22.265 where: short stacking energy: -13.579 Base-Backbone interact. energy: -0.457 local terms energy: -64.184543 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: 14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -110.013765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.013765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.013765 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -28.790 Base-Backbone interact. energy: 0.477 local terms energy: -70.107563 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -517.944889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.944889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.944889 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.001 local terms energy: -140.723727 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -472.809341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809341 (E_RNA) where: Base-Base interactions energy: -346.296 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.006 local terms energy: -126.606018 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -430.609936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.609936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.609936 (E_RNA) where: Base-Base interactions energy: -312.683 where: short stacking energy: -116.984 Base-Backbone interact. energy: -0.426 local terms energy: -117.501576 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -477.104301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.104301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.104301 (E_RNA) where: Base-Base interactions energy: -347.680 where: short stacking energy: -134.901 Base-Backbone interact. energy: -0.012 local terms energy: -129.703116 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.015 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: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -325.750930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.750930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.750930 (E_RNA) where: Base-Base interactions energy: -215.010 where: short stacking energy: -94.532 Base-Backbone interact. energy: -0.442 local terms energy: -110.299198 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -24.627 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: 5 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -235.162360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.162360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.162360 (E_RNA) where: Base-Base interactions energy: -156.529 where: short stacking energy: -65.497 Base-Backbone interact. energy: -0.524 local terms energy: -78.109504 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -10.179 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: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -105.550502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.550502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.550502 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -24.747 Base-Backbone interact. energy: -0.476 local terms energy: -74.186640 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: 6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -104.203097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.203097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.203097 (E_RNA) where: Base-Base interactions energy: -38.423 where: short stacking energy: -25.076 Base-Backbone interact. energy: -0.076 local terms energy: -65.704126 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -4.428 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -523.944938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.944938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.944938 (E_RNA) where: Base-Base interactions energy: -378.601 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.124 local terms energy: -145.219754 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -490.336183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.336183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.336183 (E_RNA) where: Base-Base interactions energy: -355.962 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.015 local terms energy: -134.359693 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -38.620 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: 8 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -474.905979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.905979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.905979 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.001 local terms energy: -118.827812 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -19.596 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: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -425.361893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.361893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.361893 (E_RNA) where: Base-Base interactions energy: -307.113 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.036 local terms energy: -118.213662 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -314.144144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.144144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.144144 (E_RNA) where: Base-Base interactions energy: -209.804 where: short stacking energy: -84.018 Base-Backbone interact. energy: -0.635 local terms energy: -103.757890 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -251.776480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.776480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.776480 (E_RNA) where: Base-Base interactions energy: -161.674 where: short stacking energy: -67.387 Base-Backbone interact. energy: 0.374 local terms energy: -90.476397 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -6.534 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -111.210530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.210530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.210530 (E_RNA) where: Base-Base interactions energy: -31.267 where: short stacking energy: -24.535 Base-Backbone interact. energy: -0.670 local terms energy: -79.273369 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: 2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -90.509890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.509890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.509890 (E_RNA) where: Base-Base interactions energy: -24.756 where: short stacking energy: -23.488 Base-Backbone interact. energy: 0.036 local terms energy: -65.790328 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: 7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -521.318084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.318084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.318084 (E_RNA) where: Base-Base interactions energy: -380.355 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.000 local terms energy: -140.963056 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -479.283698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.283698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.283698 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.285 local terms energy: -113.841420 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -473.370264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.370264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370264 (E_RNA) where: Base-Base interactions energy: -351.044 where: short stacking energy: -129.794 Base-Backbone interact. energy: -0.045 local terms energy: -122.281844 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -426.739268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.739268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.739268 (E_RNA) where: Base-Base interactions energy: -315.835 where: short stacking energy: -115.783 Base-Backbone interact. energy: 1.461 local terms energy: -112.365504 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -312.350402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.350402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.350402 (E_RNA) where: Base-Base interactions energy: -203.575 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.388 local terms energy: -108.387051 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -248.815645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.815645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.815645 (E_RNA) where: Base-Base interactions energy: -157.984 where: short stacking energy: -56.023 Base-Backbone interact. energy: -0.601 local terms energy: -90.230650 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -109.167945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.167945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.167945 (E_RNA) where: Base-Base interactions energy: -37.488 where: short stacking energy: -27.498 Base-Backbone interact. energy: -0.638 local terms energy: -71.041921 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -5.895 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: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -107.011066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.011066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.011066 (E_RNA) where: Base-Base interactions energy: -44.650 where: short stacking energy: -39.631 Base-Backbone interact. energy: 3.606 local terms energy: -66.657342 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -495.661080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.661080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661080 (E_RNA) where: Base-Base interactions energy: -366.610 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.914 local terms energy: -128.137535 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -509.344078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.344078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.344078 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.355 local terms energy: -136.629145 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -485.117938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.117938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.117938 (E_RNA) where: Base-Base interactions energy: -366.251 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.002 local terms energy: -121.179934 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -424.388631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.388631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.388631 (E_RNA) where: Base-Base interactions energy: -306.792 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.136 local terms energy: -117.460526 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -313.415601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.415601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.415601 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.788 local terms energy: -96.521757 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -17.303 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -241.607197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.607197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.607197 (E_RNA) where: Base-Base interactions energy: -153.975 where: short stacking energy: -60.929 Base-Backbone interact. energy: -0.540 local terms energy: -87.092764 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -130.317580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.317580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.317580 (E_RNA) where: Base-Base interactions energy: -54.950 where: short stacking energy: -52.640 Base-Backbone interact. energy: -1.059 local terms energy: -74.308502 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -111.223333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.223333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.223333 (E_RNA) where: Base-Base interactions energy: -38.500 where: short stacking energy: -34.107 Base-Backbone interact. energy: -0.520 local terms energy: -72.934767 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -502.202505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.202505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.202505 (E_RNA) where: Base-Base interactions energy: -372.174 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.164 local terms energy: -129.864004 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -507.768101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.768101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.768101 (E_RNA) where: Base-Base interactions energy: -366.138 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.000 local terms energy: -141.629945 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -40.101 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: 8 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -487.039298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039298 (E_RNA) where: Base-Base interactions energy: -364.091 where: short stacking energy: -136.198 Base-Backbone interact. energy: -0.156 local terms energy: -123.217816 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -20.798 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: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -417.309223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.309223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.309223 (E_RNA) where: Base-Base interactions energy: -314.558 where: short stacking energy: -114.870 Base-Backbone interact. energy: 0.897 local terms energy: -103.648451 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -325.979274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.979274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.979274 (E_RNA) where: Base-Base interactions energy: -232.223 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.393 local terms energy: -93.364108 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -19.354 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: 5 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -256.070705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.070705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.070705 (E_RNA) where: Base-Base interactions energy: -169.768 where: short stacking energy: -76.552 Base-Backbone interact. energy: 0.069 local terms energy: -86.540211 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -103.009677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.009677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.009677 (E_RNA) where: Base-Base interactions energy: -24.924 where: short stacking energy: -20.001 Base-Backbone interact. energy: -0.515 local terms energy: -77.570432 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -11.402 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: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -97.097299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.097299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.097299 (E_RNA) where: Base-Base interactions energy: -36.491 where: short stacking energy: -12.564 Base-Backbone interact. energy: -0.931 local terms energy: -59.675872 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: 6.372 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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -514.278464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.278464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278464 (E_RNA) where: Base-Base interactions energy: -374.018 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.000 local terms energy: -140.259866 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -488.778442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.778442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.778442 (E_RNA) where: Base-Base interactions energy: -364.370 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.003 local terms energy: -124.405796 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -39.123 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: 8 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -489.380035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.380035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.380035 (E_RNA) where: Base-Base interactions energy: -359.972 where: short stacking energy: -132.394 Base-Backbone interact. energy: -0.001 local terms energy: -129.407325 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -19.865 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: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -418.740693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.740693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.740693 (E_RNA) where: Base-Base interactions energy: -301.428 where: short stacking energy: -112.141 Base-Backbone interact. energy: 0.339 local terms energy: -117.651526 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -324.974204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.974204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.974204 (E_RNA) where: Base-Base interactions energy: -227.670 where: short stacking energy: -89.646 Base-Backbone interact. energy: -1.148 local terms energy: -96.156232 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -254.336873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.336873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.336873 (E_RNA) where: Base-Base interactions energy: -162.318 where: short stacking energy: -71.533 Base-Backbone interact. energy: -0.893 local terms energy: -91.126379 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -8.459 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -103.894234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.894234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.894234 (E_RNA) where: Base-Base interactions energy: -35.444 where: short stacking energy: -14.268 Base-Backbone interact. energy: -0.666 local terms energy: -67.784145 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: 6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -95.068399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.068399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.068399 (E_RNA) where: Base-Base interactions energy: -40.323 where: short stacking energy: -29.164 Base-Backbone interact. energy: 0.202 local terms energy: -54.946960 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: 5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -512.488616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.488616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.488616 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -137.730 Base-Backbone interact. energy: -0.122 local terms energy: -141.112896 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -495.783247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783247 (E_RNA) where: Base-Base interactions energy: -367.329 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.044 local terms energy: -128.410566 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.967 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -486.429177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.429177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.429177 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.001 local terms energy: -124.851265 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -14.615 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: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -405.878029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.878029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.878029 (E_RNA) where: Base-Base interactions energy: -301.477 where: short stacking energy: -109.844 Base-Backbone interact. energy: -0.101 local terms energy: -104.299482 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -26.910 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: 7 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -324.887312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.887312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.887312 (E_RNA) where: Base-Base interactions energy: -219.661 where: short stacking energy: -91.128 Base-Backbone interact. energy: -0.362 local terms energy: -104.864863 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -18.949 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: 5 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -257.436934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.436934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.436934 (E_RNA) where: Base-Base interactions energy: -161.629 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.666 local terms energy: -96.771734 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -103.971132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.971132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.971132 (E_RNA) where: Base-Base interactions energy: -38.924 where: short stacking energy: -26.650 Base-Backbone interact. energy: -0.515 local terms energy: -64.532373 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: 12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -109.412991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.412991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.412991 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -32.207 Base-Backbone interact. energy: -0.339 local terms energy: -69.233266 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -3.937 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: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -519.135673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.135673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135673 (E_RNA) where: Base-Base interactions energy: -376.301 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.000 local terms energy: -142.834157 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -496.573304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.573304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.573304 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.000 local terms energy: -128.423347 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -486.922955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.922955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.922955 (E_RNA) where: Base-Base interactions energy: -363.683 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.001 local terms energy: -123.628018 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -424.584600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.584600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.584600 (E_RNA) where: Base-Base interactions energy: -309.243 where: short stacking energy: -113.707 Base-Backbone interact. energy: 0.362 local terms energy: -115.703573 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -302.122280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.122280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.122280 (E_RNA) where: Base-Base interactions energy: -201.056 where: short stacking energy: -82.713 Base-Backbone interact. energy: -0.294 local terms energy: -100.771942 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -265.662284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.662284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.662284 (E_RNA) where: Base-Base interactions energy: -179.185 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.469 local terms energy: -86.008457 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -114.425894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.425894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.425894 (E_RNA) where: Base-Base interactions energy: -36.865 where: short stacking energy: -34.729 Base-Backbone interact. energy: -1.157 local terms energy: -76.403833 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: 4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -97.868421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.868421 (E_RNA) where: Base-Base interactions energy: -23.651 where: short stacking energy: -14.806 Base-Backbone interact. energy: -0.357 local terms energy: -74.221017 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: 10.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -514.891684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.891684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891684 (E_RNA) where: Base-Base interactions energy: -376.962 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.001 local terms energy: -137.928632 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -497.483720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.483720 (E_RNA) where: Base-Base interactions energy: -361.003 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.797 local terms energy: -135.683496 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.377 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: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -481.996064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.996064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996064 (E_RNA) where: Base-Base interactions energy: -354.673 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.045 local terms energy: -127.277732 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -37.873 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: 1 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -417.944935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.944935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.944935 (E_RNA) where: Base-Base interactions energy: -302.430 where: short stacking energy: -116.462 Base-Backbone interact. energy: -0.249 local terms energy: -115.266228 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -24.931 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: 449 Temperature: 1.157143 Total energy: -303.388991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.388991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.388991 (E_RNA) where: Base-Base interactions energy: -202.969 where: short stacking energy: -71.298 Base-Backbone interact. energy: -0.654 local terms energy: -100.893913 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -261.233969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.233969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.233969 (E_RNA) where: Base-Base interactions energy: -167.118 where: short stacking energy: -68.143 Base-Backbone interact. energy: 1.408 local terms energy: -95.741527 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -126.469431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.469431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.469431 (E_RNA) where: Base-Base interactions energy: -51.840 where: short stacking energy: -38.446 Base-Backbone interact. energy: -0.802 local terms energy: -73.857186 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -94.762528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.762528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.762528 (E_RNA) where: Base-Base interactions energy: -32.160 where: short stacking energy: -30.664 Base-Backbone interact. energy: -0.524 local terms energy: -62.078337 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: 2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -497.480495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.480495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.480495 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.003 local terms energy: -131.917302 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -509.700315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.700315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.700315 (E_RNA) where: Base-Base interactions energy: -364.768 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.002 local terms energy: -144.929837 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -42.836 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: 4 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -491.417948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.417948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.417948 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.422 local terms energy: -127.879924 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -414.556657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.556657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.556657 (E_RNA) where: Base-Base interactions energy: -301.469 where: short stacking energy: -108.136 Base-Backbone interact. energy: -0.259 local terms energy: -112.828644 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -283.257644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.257644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.257644 (E_RNA) where: Base-Base interactions energy: -187.623 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.595 local terms energy: -95.039694 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -239.405896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.405896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.405896 (E_RNA) where: Base-Base interactions energy: -154.221 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.683 local terms energy: -85.479961 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -109.475384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.475384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.475384 (E_RNA) where: Base-Base interactions energy: -37.546 where: short stacking energy: -31.589 Base-Backbone interact. energy: -0.323 local terms energy: -71.606250 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: 9.128 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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -109.503421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.503421 (E_RNA) where: Base-Base interactions energy: -48.755 where: short stacking energy: -32.781 Base-Backbone interact. energy: -0.230 local terms energy: -61.874734 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -1.112 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -508.385542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.385542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.385542 (E_RNA) where: Base-Base interactions energy: -372.063 where: short stacking energy: -133.836 Base-Backbone interact. energy: -0.001 local terms energy: -136.322144 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -41.329 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: 3 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -511.034414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.034414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.034414 (E_RNA) where: Base-Base interactions energy: -368.337 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.001 local terms energy: -142.696402 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.958 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: 451 Temperature: 1.028571 Total energy: -482.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.319702 (E_RNA) where: Base-Base interactions energy: -354.774 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.224 local terms energy: -127.520572 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -416.694124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.694124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.694124 (E_RNA) where: Base-Base interactions energy: -299.568 where: short stacking energy: -109.737 Base-Backbone interact. energy: 1.979 local terms energy: -119.104189 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -288.127493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.127493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.127493 (E_RNA) where: Base-Base interactions energy: -180.131 where: short stacking energy: -69.132 Base-Backbone interact. energy: -1.044 local terms energy: -106.952999 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -253.822664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.822664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.822664 (E_RNA) where: Base-Base interactions energy: -160.785 where: short stacking energy: -73.543 Base-Backbone interact. energy: -0.499 local terms energy: -92.539016 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -111.039951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.039951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.039951 (E_RNA) where: Base-Base interactions energy: -29.792 where: short stacking energy: -29.792 Base-Backbone interact. energy: -0.049 local terms energy: -81.199387 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -12.066 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: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -107.812340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.812340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.812340 (E_RNA) where: Base-Base interactions energy: -41.342 where: short stacking energy: -38.941 Base-Backbone interact. energy: -0.125 local terms energy: -66.344871 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -3.326 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -521.942978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.942978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.942978 (E_RNA) where: Base-Base interactions energy: -372.667 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.001 local terms energy: -149.274042 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -496.993260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.993260 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.001 local terms energy: -134.356019 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.451 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: 4 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -478.492887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.492887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.492887 (E_RNA) where: Base-Base interactions energy: -349.713 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.014 local terms energy: -129.274599 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -413.014986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.014986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.014986 (E_RNA) where: Base-Base interactions energy: -303.091 where: short stacking energy: -108.232 Base-Backbone interact. energy: -0.153 local terms energy: -109.770766 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -302.273520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.273520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.273520 (E_RNA) where: Base-Base interactions energy: -197.833 where: short stacking energy: -83.399 Base-Backbone interact. energy: -0.584 local terms energy: -103.856820 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -242.652195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.652195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.652195 (E_RNA) where: Base-Base interactions energy: -150.777 where: short stacking energy: -69.865 Base-Backbone interact. energy: -1.224 local terms energy: -90.651812 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -10.837 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: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -98.613864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.613864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.613864 (E_RNA) where: Base-Base interactions energy: -33.518 where: short stacking energy: -31.333 Base-Backbone interact. energy: -0.620 local terms energy: -64.475424 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: 8.678 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -87.957513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.957513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.957513 (E_RNA) where: Base-Base interactions energy: -28.565 where: short stacking energy: -27.687 Base-Backbone interact. energy: -0.334 local terms energy: -59.199911 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.561 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: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -518.618157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.618157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.618157 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.041 local terms energy: -142.763981 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -493.702880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.702880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.702880 (E_RNA) where: Base-Base interactions energy: -365.460 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.007 local terms energy: -128.853009 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -481.222206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.222206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222206 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.041 local terms energy: -128.028419 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -426.656227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.656227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.656227 (E_RNA) where: Base-Base interactions energy: -314.753 where: short stacking energy: -114.231 Base-Backbone interact. energy: 1.527 local terms energy: -113.430014 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -28.681 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: 453 Temperature: 1.157143 Total energy: -300.052331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.052331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.052331 (E_RNA) where: Base-Base interactions energy: -194.171 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.463 local terms energy: -105.418356 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -18.090 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: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -250.524071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.524071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.524071 (E_RNA) where: Base-Base interactions energy: -168.839 where: short stacking energy: -69.252 Base-Backbone interact. energy: -0.811 local terms energy: -80.874937 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -12.326 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: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -96.780180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.780180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.780180 (E_RNA) where: Base-Base interactions energy: -29.909 where: short stacking energy: -28.537 Base-Backbone interact. energy: -0.397 local terms energy: -66.473457 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: 5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -87.217194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.217194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.217194 (E_RNA) where: Base-Base interactions energy: -16.433 where: short stacking energy: -11.650 Base-Backbone interact. energy: 1.632 local terms energy: -72.416191 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: 8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -503.494807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.494807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.494807 (E_RNA) where: Base-Base interactions energy: -368.224 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.014 local terms energy: -135.257523 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -38.645 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: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -506.603678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.603678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.603678 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.240 local terms energy: -135.004739 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -484.856664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.856664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.856664 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.000 local terms energy: -129.722819 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -414.754565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.754565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.754565 (E_RNA) where: Base-Base interactions energy: -301.803 where: short stacking energy: -110.257 Base-Backbone interact. energy: 0.646 local terms energy: -113.597915 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -292.400888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.400888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.400888 (E_RNA) where: Base-Base interactions energy: -207.839 where: short stacking energy: -69.640 Base-Backbone interact. energy: 1.041 local terms energy: -85.603477 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -247.349492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.349492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.349492 (E_RNA) where: Base-Base interactions energy: -163.354 where: short stacking energy: -59.354 Base-Backbone interact. energy: -0.590 local terms energy: -83.405198 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -111.151491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.151491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.151491 (E_RNA) where: Base-Base interactions energy: -26.111 where: short stacking energy: -14.850 Base-Backbone interact. energy: -0.120 local terms energy: -84.920209 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -14.953 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -88.545800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.545800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.545800 (E_RNA) where: Base-Base interactions energy: -18.030 where: short stacking energy: -18.630 Base-Backbone interact. energy: -0.453 local terms energy: -70.062210 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: 3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -502.875951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.875951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875951 (E_RNA) where: Base-Base interactions energy: -361.991 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.010 local terms energy: -140.875307 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -498.336416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.336416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336416 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.002 local terms energy: -133.199989 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -40.216 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: 8 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -471.520177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.520177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.520177 (E_RNA) where: Base-Base interactions energy: -345.154 where: short stacking energy: -134.904 Base-Backbone interact. energy: -0.616 local terms energy: -125.750343 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -405.298125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.298125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.298125 (E_RNA) where: Base-Base interactions energy: -299.566 where: short stacking energy: -107.752 Base-Backbone interact. energy: -1.309 local terms energy: -104.423260 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -286.480650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.480650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.480650 (E_RNA) where: Base-Base interactions energy: -189.496 where: short stacking energy: -72.820 Base-Backbone interact. energy: 0.839 local terms energy: -97.824164 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -247.755856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.755856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.755856 (E_RNA) where: Base-Base interactions energy: -166.561 where: short stacking energy: -73.117 Base-Backbone interact. energy: -0.361 local terms energy: -80.833951 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -10.131 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: 2 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -109.488825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.488825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.488825 (E_RNA) where: Base-Base interactions energy: -23.602 where: short stacking energy: -21.815 Base-Backbone interact. energy: 0.690 local terms energy: -86.576648 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: 5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -89.622119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.622119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.622119 (E_RNA) where: Base-Base interactions energy: -30.596 where: short stacking energy: -30.140 Base-Backbone interact. energy: -0.040 local terms energy: -58.985970 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: 7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -513.931837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.931837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.931837 (E_RNA) where: Base-Base interactions energy: -372.432 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.331 local terms energy: -141.169682 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -483.932277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.932277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.932277 (E_RNA) where: Base-Base interactions energy: -349.494 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.001 local terms energy: -134.591485 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.349 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: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -475.634385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.634385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.634385 (E_RNA) where: Base-Base interactions energy: -345.066 where: short stacking energy: -132.306 Base-Backbone interact. energy: -0.001 local terms energy: -130.568281 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -396.580562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.580562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.580562 (E_RNA) where: Base-Base interactions energy: -286.677 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.496 local terms energy: -109.407633 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -285.679562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.679562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.679562 (E_RNA) where: Base-Base interactions energy: -199.960 where: short stacking energy: -79.209 Base-Backbone interact. energy: -1.221 local terms energy: -84.498457 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -18.801 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: 5 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -248.441279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.441279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.441279 (E_RNA) where: Base-Base interactions energy: -164.800 where: short stacking energy: -64.393 Base-Backbone interact. energy: -1.142 local terms energy: -82.498980 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -9.673 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: 6 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -97.878952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.878952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.878952 (E_RNA) where: Base-Base interactions energy: -27.140 where: short stacking energy: -25.425 Base-Backbone interact. energy: -0.206 local terms energy: -70.532692 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -111.504919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.504919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.504919 (E_RNA) where: Base-Base interactions energy: -55.340 where: short stacking energy: -33.146 Base-Backbone interact. energy: -0.268 local terms energy: -55.896904 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -2.662 tors. eta vs tors. theta energy: 5.126 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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -510.298338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.298338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.298338 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.588 local terms energy: -133.485514 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -24.312 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: 8 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -497.167649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.167649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.167649 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.004 local terms energy: -131.724345 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -21.787 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: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -488.200538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.200538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.200538 (E_RNA) where: Base-Base interactions energy: -360.585 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.004 local terms energy: -129.437770 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -400.599574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.599574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.599574 (E_RNA) where: Base-Base interactions energy: -289.559 where: short stacking energy: -106.100 Base-Backbone interact. energy: 0.208 local terms energy: -111.248657 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -24.935 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: 7 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -297.260497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.260497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.260497 (E_RNA) where: Base-Base interactions energy: -203.529 where: short stacking energy: -84.696 Base-Backbone interact. energy: 0.196 local terms energy: -93.927589 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -264.238057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.238057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.238057 (E_RNA) where: Base-Base interactions energy: -166.581 where: short stacking energy: -64.763 Base-Backbone interact. energy: -0.864 local terms energy: -96.793441 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -9.156 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: 457 Temperature: 1.285714 Total energy: -114.035285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.035285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.035285 (E_RNA) where: Base-Base interactions energy: -33.077 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.187 local terms energy: -80.771651 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -107.973231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.973231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.973231 (E_RNA) where: Base-Base interactions energy: -38.457 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.224 local terms energy: -69.293102 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -508.360202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.360202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.360202 (E_RNA) where: Base-Base interactions energy: -372.006 where: short stacking energy: -130.952 Base-Backbone interact. energy: 0.139 local terms energy: -136.493331 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -488.170524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.170524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.170524 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.004 local terms energy: -129.882709 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -480.110158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.110158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.110158 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -137.017 Base-Backbone interact. energy: -0.882 local terms energy: -116.042784 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -406.601389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.601389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.601389 (E_RNA) where: Base-Base interactions energy: -296.200 where: short stacking energy: -107.684 Base-Backbone interact. energy: 0.516 local terms energy: -110.917362 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -299.438308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.438308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.438308 (E_RNA) where: Base-Base interactions energy: -201.011 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.941 local terms energy: -97.486587 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -23.374 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: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -274.257686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.257686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.257686 (E_RNA) where: Base-Base interactions energy: -192.437 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.485 local terms energy: -82.138807 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -124.297701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.297701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.297701 (E_RNA) where: Base-Base interactions energy: -44.764 where: short stacking energy: -38.337 Base-Backbone interact. energy: -0.347 local terms energy: -79.186563 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -97.087260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.087260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.087260 (E_RNA) where: Base-Base interactions energy: -29.564 where: short stacking energy: -29.564 Base-Backbone interact. energy: -0.219 local terms energy: -67.304250 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: 6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -510.342161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.342161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342161 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.002 local terms energy: -144.153181 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -492.762807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.762807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.762807 (E_RNA) where: Base-Base interactions energy: -366.606 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.005 local terms energy: -126.151908 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -489.530018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.530018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.530018 (E_RNA) where: Base-Base interactions energy: -366.293 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.005 local terms energy: -123.476206 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -413.077963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.077963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.077963 (E_RNA) where: Base-Base interactions energy: -309.677 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.059 local terms energy: -103.341100 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -262.671809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.671809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.671809 (E_RNA) where: Base-Base interactions energy: -176.179 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.982 local terms energy: -85.510546 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -10.256 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -257.809790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.809790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.809790 (E_RNA) where: Base-Base interactions energy: -176.097 where: short stacking energy: -68.614 Base-Backbone interact. energy: -1.465 local terms energy: -80.411547 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -124.222082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.222082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.222082 (E_RNA) where: Base-Base interactions energy: -39.444 where: short stacking energy: -39.444 Base-Backbone interact. energy: -0.096 local terms energy: -86.710430 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -106.380563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.380563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.380563 (E_RNA) where: Base-Base interactions energy: -36.654 where: short stacking energy: -26.873 Base-Backbone interact. energy: -0.156 local terms energy: -69.570440 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: 9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -502.701309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.701309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.701309 (E_RNA) where: Base-Base interactions energy: -361.508 where: short stacking energy: -134.155 Base-Backbone interact. energy: -0.164 local terms energy: -141.028745 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -40.507 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: 3 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -499.785164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.785164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.785164 (E_RNA) where: Base-Base interactions energy: -362.125 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.003 local terms energy: -137.656295 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -500.832546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832546 (E_RNA) where: Base-Base interactions energy: -365.622 where: short stacking energy: -136.548 Base-Backbone interact. energy: -0.001 local terms energy: -135.209217 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -408.595919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.595919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.595919 (E_RNA) where: Base-Base interactions energy: -300.001 where: short stacking energy: -110.591 Base-Backbone interact. energy: 0.848 local terms energy: -109.443293 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -24.809 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -259.845935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.845935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.845935 (E_RNA) where: Base-Base interactions energy: -165.286 where: short stacking energy: -60.104 Base-Backbone interact. energy: 0.182 local terms energy: -94.741589 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -266.044729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.044729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.044729 (E_RNA) where: Base-Base interactions energy: -176.328 where: short stacking energy: -78.828 Base-Backbone interact. energy: -1.041 local terms energy: -88.675535 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -17.323 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: 2 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -116.086433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.086433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.086433 (E_RNA) where: Base-Base interactions energy: -43.190 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.584 local terms energy: -73.283459 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -15.045 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: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -98.080159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.080159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.080159 (E_RNA) where: Base-Base interactions energy: -26.816 where: short stacking energy: -26.816 Base-Backbone interact. energy: -0.313 local terms energy: -70.951439 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -1.531 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -498.823260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.823260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.823260 (E_RNA) where: Base-Base interactions energy: -361.634 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.020 local terms energy: -137.168887 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -485.786514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.786514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786514 (E_RNA) where: Base-Base interactions energy: -364.021 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.052 local terms energy: -121.713565 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -38.916 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: 3 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -499.261895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.261895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.261895 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.000 local terms energy: -136.540943 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -405.023230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.023230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.023230 (E_RNA) where: Base-Base interactions energy: -296.985 where: short stacking energy: -105.627 Base-Backbone interact. energy: -1.173 local terms energy: -106.864986 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -269.476293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.476293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.476293 (E_RNA) where: Base-Base interactions energy: -170.581 where: short stacking energy: -75.473 Base-Backbone interact. energy: -0.772 local terms energy: -98.934909 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -260.635848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.635848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.635848 (E_RNA) where: Base-Base interactions energy: -178.479 where: short stacking energy: -73.100 Base-Backbone interact. energy: -0.506 local terms energy: -82.174926 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -112.476923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.476923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.476923 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -30.954 Base-Backbone interact. energy: 1.025 local terms energy: -80.238200 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -104.756592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.756592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.756592 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -25.860 Base-Backbone interact. energy: -0.533 local terms energy: -68.832879 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: 1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -501.794178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.794178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.794178 (E_RNA) where: Base-Base interactions energy: -370.186 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.019 local terms energy: -131.588663 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -480.098317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.098317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.098317 (E_RNA) where: Base-Base interactions energy: -357.384 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.086 local terms energy: -123.823197 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -38.676 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: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -506.316800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.316800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.316800 (E_RNA) where: Base-Base interactions energy: -369.265 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.122 local terms energy: -136.929373 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -42.365 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: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -403.622176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.622176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.622176 (E_RNA) where: Base-Base interactions energy: -298.053 where: short stacking energy: -104.484 Base-Backbone interact. energy: -0.357 local terms energy: -105.212170 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -245.815351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.815351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.815351 (E_RNA) where: Base-Base interactions energy: -167.857 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.548 local terms energy: -79.016965 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -284.188966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.188966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.188966 (E_RNA) where: Base-Base interactions energy: -191.029 where: short stacking energy: -68.700 Base-Backbone interact. energy: -0.791 local terms energy: -92.368412 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -102.338740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.338740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.338740 (E_RNA) where: Base-Base interactions energy: -29.426 where: short stacking energy: -29.426 Base-Backbone interact. energy: -0.133 local terms energy: -72.779857 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: 0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -113.792915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.792915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.792915 (E_RNA) where: Base-Base interactions energy: -46.003 where: short stacking energy: -38.784 Base-Backbone interact. energy: -0.446 local terms energy: -67.343966 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: 2.996 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -507.016341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.016341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.016341 (E_RNA) where: Base-Base interactions energy: -370.758 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.064 local terms energy: -136.194016 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -498.596157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.596157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.596157 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.000 local terms energy: -132.577099 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.249 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -484.983051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.983051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.983051 (E_RNA) where: Base-Base interactions energy: -359.224 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.320 local terms energy: -126.976650 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -395.334887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.334887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.334887 (E_RNA) where: Base-Base interactions energy: -289.461 where: short stacking energy: -107.757 Base-Backbone interact. energy: -0.098 local terms energy: -105.775766 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -12.247 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -258.674505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.674505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.674505 (E_RNA) where: Base-Base interactions energy: -169.819 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.099 local terms energy: -88.755986 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -268.039220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.039220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.039220 (E_RNA) where: Base-Base interactions energy: -172.971 where: short stacking energy: -69.835 Base-Backbone interact. energy: 0.459 local terms energy: -96.027394 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -110.192400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.192400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.192400 (E_RNA) where: Base-Base interactions energy: -36.677 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.043 local terms energy: -73.472106 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: 5.052 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -108.578544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.578544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.578544 (E_RNA) where: Base-Base interactions energy: -36.394 where: short stacking energy: -37.794 Base-Backbone interact. energy: 1.225 local terms energy: -73.410166 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -504.158880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.158880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158880 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.013 local terms energy: -138.724189 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -502.507801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.507801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.507801 (E_RNA) where: Base-Base interactions energy: -375.630 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.000 local terms energy: -126.877580 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -496.303843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.303843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.303843 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.239 local terms energy: -131.821065 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -405.238407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.238407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.238407 (E_RNA) where: Base-Base interactions energy: -285.400 where: short stacking energy: -99.912 Base-Backbone interact. energy: 1.915 local terms energy: -121.753345 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -287.599478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.599478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.599478 (E_RNA) where: Base-Base interactions energy: -183.001 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.923 local terms energy: -104.516255 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -249.451158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.451158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.451158 (E_RNA) where: Base-Base interactions energy: -167.053 where: short stacking energy: -73.795 Base-Backbone interact. energy: -0.115 local terms energy: -82.283220 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -8.409 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: 2 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -106.438313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.438313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.438313 (E_RNA) where: Base-Base interactions energy: -35.861 where: short stacking energy: -23.484 Base-Backbone interact. energy: 0.260 local terms energy: -72.245185 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: 7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -100.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.057388 (E_RNA) where: Base-Base interactions energy: -42.833 where: short stacking energy: -38.244 Base-Backbone interact. energy: 0.013 local terms energy: -57.237322 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: 2.713 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: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -509.779599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.779599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.779599 (E_RNA) where: Base-Base interactions energy: -378.044 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.023 local terms energy: -131.713002 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -489.807799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.807799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.807799 (E_RNA) where: Base-Base interactions energy: -365.352 where: short stacking energy: -134.037 Base-Backbone interact. energy: -0.125 local terms energy: -125.773733 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -495.171992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.171992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.171992 (E_RNA) where: Base-Base interactions energy: -366.775 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.001 local terms energy: -128.396338 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -410.677051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.677051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.677051 (E_RNA) where: Base-Base interactions energy: -299.768 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.815 local terms energy: -110.094249 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -26.217 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: 7 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -290.411135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.411135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.411135 (E_RNA) where: Base-Base interactions energy: -204.372 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.696 local terms energy: -88.701410 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -252.335534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.335534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.335534 (E_RNA) where: Base-Base interactions energy: -161.219 where: short stacking energy: -63.592 Base-Backbone interact. energy: 0.758 local terms energy: -91.879671 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -106.045490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.045490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045490 (E_RNA) where: Base-Base interactions energy: -35.918 where: short stacking energy: -33.105 Base-Backbone interact. energy: -0.580 local terms energy: -69.548165 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -95.730078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.730078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.730078 (E_RNA) where: Base-Base interactions energy: -19.742 where: short stacking energy: -17.872 Base-Backbone interact. energy: -0.245 local terms energy: -78.092767 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: 7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -502.297681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.297681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.297681 (E_RNA) where: Base-Base interactions energy: -365.316 where: short stacking energy: -133.291 Base-Backbone interact. energy: -0.002 local terms energy: -139.910485 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.930 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -490.010458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.010458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.010458 (E_RNA) where: Base-Base interactions energy: -358.468 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.001 local terms energy: -131.540711 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -496.264980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.264980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.264980 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.239 local terms energy: -129.536692 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -401.496835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.496835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.496835 (E_RNA) where: Base-Base interactions energy: -291.616 where: short stacking energy: -96.306 Base-Backbone interact. energy: -1.809 local terms energy: -108.071394 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -308.458878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.458878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.458878 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -90.386 Base-Backbone interact. energy: -0.601 local terms energy: -106.291375 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -22.366 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: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -256.133156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.133156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.133156 (E_RNA) where: Base-Base interactions energy: -162.031 where: short stacking energy: -65.345 Base-Backbone interact. energy: -0.265 local terms energy: -94.496425 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -123.887456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.887456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.887456 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -41.042 Base-Backbone interact. energy: 0.012 local terms energy: -82.387987 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -99.825132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.825132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.825132 (E_RNA) where: Base-Base interactions energy: -35.856 where: short stacking energy: -29.407 Base-Backbone interact. energy: -0.379 local terms energy: -65.007801 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: 3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -495.938824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.938824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.938824 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.003 local terms energy: -124.909752 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -507.189714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.189714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.189714 (E_RNA) where: Base-Base interactions energy: -375.501 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.003 local terms energy: -131.685810 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -18.582 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: 8 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -495.224842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.224842 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.005 local terms energy: -129.707923 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -15.796 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: 1 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -403.461924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.461924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.461924 (E_RNA) where: Base-Base interactions energy: -306.806 where: short stacking energy: -111.192 Base-Backbone interact. energy: -1.648 local terms energy: -95.007484 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -293.189073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.189073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.189073 (E_RNA) where: Base-Base interactions energy: -202.502 where: short stacking energy: -84.205 Base-Backbone interact. energy: -0.395 local terms energy: -90.466389 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -248.038159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.038159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.038159 (E_RNA) where: Base-Base interactions energy: -150.552 where: short stacking energy: -69.866 Base-Backbone interact. energy: -2.455 local terms energy: -95.414866 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -114.743292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.743292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.743292 (E_RNA) where: Base-Base interactions energy: -38.828 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.202 local terms energy: -75.713411 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -90.142451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.142451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.142451 (E_RNA) where: Base-Base interactions energy: -28.246 where: short stacking energy: -25.678 Base-Backbone interact. energy: -0.372 local terms energy: -62.174649 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -518.730236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.730236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730236 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.239 local terms energy: -136.769142 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -493.606412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.606412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.606412 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.087 local terms energy: -127.940774 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -491.278173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.278173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.278173 (E_RNA) where: Base-Base interactions energy: -363.995 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.310 local terms energy: -126.973010 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -410.384970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.384970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.384970 (E_RNA) where: Base-Base interactions energy: -298.125 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.620 local terms energy: -111.640499 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -25.714 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: 7 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -294.151705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.151705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.151705 (E_RNA) where: Base-Base interactions energy: -194.320 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.299 local terms energy: -99.533046 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -235.883362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.883362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.883362 (E_RNA) where: Base-Base interactions energy: -133.196 where: short stacking energy: -52.522 Base-Backbone interact. energy: -1.291 local terms energy: -101.395978 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -17.106 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: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -103.616972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.616972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.616972 (E_RNA) where: Base-Base interactions energy: -37.517 where: short stacking energy: -37.204 Base-Backbone interact. energy: 1.646 local terms energy: -67.745062 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -12.552 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: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -97.710683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.710683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.710683 (E_RNA) where: Base-Base interactions energy: -25.423 where: short stacking energy: -25.001 Base-Backbone interact. energy: 0.426 local terms energy: -72.823925 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: 6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -519.004648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.004648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.004648 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.001 local terms energy: -137.066191 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -40.601 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: 4 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -494.881201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881201 (E_RNA) where: Base-Base interactions energy: -372.628 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.001 local terms energy: -125.943379 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -480.827313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.827313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.827313 (E_RNA) where: Base-Base interactions energy: -363.373 where: short stacking energy: -131.410 Base-Backbone interact. energy: -0.021 local terms energy: -117.433465 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -39.567 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: 1 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -407.494311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.494311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.494311 (E_RNA) where: Base-Base interactions energy: -294.075 where: short stacking energy: -109.464 Base-Backbone interact. energy: 1.324 local terms energy: -114.743498 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -27.710 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: 7 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -303.946737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.946737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.946737 (E_RNA) where: Base-Base interactions energy: -195.451 where: short stacking energy: -83.818 Base-Backbone interact. energy: -0.406 local terms energy: -108.089726 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -254.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.016625 (E_RNA) where: Base-Base interactions energy: -166.060 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.213 local terms energy: -89.425740 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -115.811075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.811075 (E_RNA) where: Base-Base interactions energy: -41.747 where: short stacking energy: -35.389 Base-Backbone interact. energy: -0.880 local terms energy: -73.183441 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: 0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -107.068003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.068003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.068003 (E_RNA) where: Base-Base interactions energy: -44.073 where: short stacking energy: -35.028 Base-Backbone interact. energy: 1.680 local terms energy: -67.914122 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: 4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -518.876243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.876243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.876243 (E_RNA) where: Base-Base interactions energy: -382.046 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.006 local terms energy: -136.825105 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -41.667 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -486.002895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.002895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.002895 (E_RNA) where: Base-Base interactions energy: -361.456 where: short stacking energy: -135.752 Base-Backbone interact. energy: -0.001 local terms energy: -127.014423 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -469.016504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.016504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.016504 (E_RNA) where: Base-Base interactions energy: -343.751 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.003 local terms energy: -125.262547 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -36.266 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: 1 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -413.641143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.641143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.641143 (E_RNA) where: Base-Base interactions energy: -300.650 where: short stacking energy: -107.726 Base-Backbone interact. energy: -0.120 local terms energy: -112.870619 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -288.051767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.051767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.051767 (E_RNA) where: Base-Base interactions energy: -178.991 where: short stacking energy: -78.583 Base-Backbone interact. energy: 0.661 local terms energy: -109.721875 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -248.557838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.557838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.557838 (E_RNA) where: Base-Base interactions energy: -164.451 where: short stacking energy: -66.006 Base-Backbone interact. energy: 1.848 local terms energy: -85.954592 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -113.915625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.915625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.915625 (E_RNA) where: Base-Base interactions energy: -42.607 where: short stacking energy: -35.776 Base-Backbone interact. energy: -1.492 local terms energy: -69.816377 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: 6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -84.247027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.247027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.247027 (E_RNA) where: Base-Base interactions energy: -26.500 where: short stacking energy: -23.999 Base-Backbone interact. energy: -0.187 local terms energy: -59.548407 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: 5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -508.256994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.256994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.256994 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -140.843 Base-Backbone interact. energy: -0.003 local terms energy: -137.280904 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -495.667923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.667923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.667923 (E_RNA) where: Base-Base interactions energy: -374.250 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.004 local terms energy: -124.876361 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -470.194336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.194336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.194336 (E_RNA) where: Base-Base interactions energy: -348.551 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.003 local terms energy: -121.640428 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -22.521 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: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -419.108596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.108596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.108596 (E_RNA) where: Base-Base interactions energy: -302.122 where: short stacking energy: -107.757 Base-Backbone interact. energy: -0.036 local terms energy: -116.949784 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -302.363437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.363437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.363437 (E_RNA) where: Base-Base interactions energy: -194.256 where: short stacking energy: -78.470 Base-Backbone interact. energy: -0.392 local terms energy: -107.715061 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -260.090843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.090843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.090843 (E_RNA) where: Base-Base interactions energy: -168.249 where: short stacking energy: -65.717 Base-Backbone interact. energy: -0.154 local terms energy: -91.687366 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -111.616904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.616904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.616904 (E_RNA) where: Base-Base interactions energy: -47.667 where: short stacking energy: -31.852 Base-Backbone interact. energy: 0.347 local terms energy: -65.411321 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -106.462486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.462486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.462486 (E_RNA) where: Base-Base interactions energy: -35.929 where: short stacking energy: -24.373 Base-Backbone interact. energy: -1.036 local terms energy: -70.033477 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: 3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -520.971803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.971803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.971803 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.041 local terms energy: -143.073646 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -489.407753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.407753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.407753 (E_RNA) where: Base-Base interactions energy: -370.935 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.012 local terms energy: -121.737797 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -477.357101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.357101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.357101 (E_RNA) where: Base-Base interactions energy: -345.508 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.002 local terms energy: -131.847294 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -36.296 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: 1 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -421.232473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.232473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.232473 (E_RNA) where: Base-Base interactions energy: -314.724 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.282 local terms energy: -106.226290 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -293.617128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.617128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.617128 (E_RNA) where: Base-Base interactions energy: -198.366 where: short stacking energy: -79.003 Base-Backbone interact. energy: 0.612 local terms energy: -95.863695 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -17.496 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: 5 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -253.575267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.575267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.575267 (E_RNA) where: Base-Base interactions energy: -161.895 where: short stacking energy: -73.105 Base-Backbone interact. energy: 1.505 local terms energy: -94.830753 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -145.292238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.292238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.292238 (E_RNA) where: Base-Base interactions energy: -68.871 where: short stacking energy: -33.235 Base-Backbone interact. energy: 1.384 local terms energy: -77.804811 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: 4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -114.507639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.507639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.507639 (E_RNA) where: Base-Base interactions energy: -48.028 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.199 local terms energy: -66.280580 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -520.563908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.563908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.563908 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -139.655 Base-Backbone interact. energy: -0.028 local terms energy: -144.069847 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -475.414752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.414752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.414752 (E_RNA) where: Base-Base interactions energy: -346.951 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.178 local terms energy: -128.286514 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.076 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: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -472.773047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.773047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.773047 (E_RNA) where: Base-Base interactions energy: -355.670 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.594 local terms energy: -119.189954 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -408.885784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.885784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.885784 (E_RNA) where: Base-Base interactions energy: -294.667 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.271 local terms energy: -113.948558 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -24.559 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: 7 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -281.064135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.064135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064135 (E_RNA) where: Base-Base interactions energy: -189.832 where: short stacking energy: -80.646 Base-Backbone interact. energy: 1.011 local terms energy: -92.243449 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -259.276031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.276031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.276031 (E_RNA) where: Base-Base interactions energy: -169.870 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.523 local terms energy: -88.961499 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -179.559012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.559012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.559012 (E_RNA) where: Base-Base interactions energy: -95.553 where: short stacking energy: -45.759 Base-Backbone interact. energy: 0.542 local terms energy: -84.548219 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -94.864578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.864578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.864578 (E_RNA) where: Base-Base interactions energy: -35.080 where: short stacking energy: -24.793 Base-Backbone interact. energy: -0.421 local terms energy: -60.293006 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: 4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -516.167424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.167424 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.010 local terms energy: -142.667944 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -43.221 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: 8 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -479.997623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.997623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.997623 (E_RNA) where: Base-Base interactions energy: -354.786 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.041 local terms energy: -125.170292 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -36.285 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: 4 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -474.060013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.060013 (E_RNA) where: Base-Base interactions energy: -352.830 where: short stacking energy: -126.715 Base-Backbone interact. energy: -0.113 local terms energy: -121.676376 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -415.947631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.947631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.947631 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -104.241 Base-Backbone interact. energy: -0.326 local terms energy: -119.095089 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -295.877880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.877880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.877880 (E_RNA) where: Base-Base interactions energy: -193.378 where: short stacking energy: -84.308 Base-Backbone interact. energy: -1.385 local terms energy: -101.114151 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -240.268149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.268149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.268149 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -63.429 Base-Backbone interact. energy: -0.409 local terms energy: -82.874479 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -144.859899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.859899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.859899 (E_RNA) where: Base-Base interactions energy: -81.283 where: short stacking energy: -38.775 Base-Backbone interact. energy: -0.616 local terms energy: -62.960760 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: 2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -124.568944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.568944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.568944 (E_RNA) where: Base-Base interactions energy: -55.639 where: short stacking energy: -26.403 Base-Backbone interact. energy: -0.302 local terms energy: -68.627345 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -516.203098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.203098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.203098 (E_RNA) where: Base-Base interactions energy: -372.215 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.005 local terms energy: -143.983399 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -480.943712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.943712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.943712 (E_RNA) where: Base-Base interactions energy: -354.151 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.257 local terms energy: -130.005896 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -478.485043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.485043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.485043 (E_RNA) where: Base-Base interactions energy: -344.244 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.870 local terms energy: -133.371076 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -410.523828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.523828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.523828 (E_RNA) where: Base-Base interactions energy: -299.241 where: short stacking energy: -112.186 Base-Backbone interact. energy: 1.073 local terms energy: -112.355640 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -295.933755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.933755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.933755 (E_RNA) where: Base-Base interactions energy: -195.626 where: short stacking energy: -71.218 Base-Backbone interact. energy: -1.331 local terms energy: -98.976980 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -14.546 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: 5 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -244.859454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.859454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.859454 (E_RNA) where: Base-Base interactions energy: -165.017 where: short stacking energy: -74.923 Base-Backbone interact. energy: -0.297 local terms energy: -79.545038 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -11.985 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: 2 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -142.665526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.665526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.665526 (E_RNA) where: Base-Base interactions energy: -61.821 where: short stacking energy: -30.688 Base-Backbone interact. energy: -0.907 local terms energy: -80.053070 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -9.457 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: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -144.259112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.259112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.259112 (E_RNA) where: Base-Base interactions energy: -66.385 where: short stacking energy: -40.036 Base-Backbone interact. energy: 1.323 local terms energy: -79.196832 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -512.192053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.192053 (E_RNA) where: Base-Base interactions energy: -376.363 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.021 local terms energy: -136.030685 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.559 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: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -486.963301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.963301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.963301 (E_RNA) where: Base-Base interactions energy: -355.504 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.001 local terms energy: -131.926758 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -474.985761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.985761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.985761 (E_RNA) where: Base-Base interactions energy: -349.152 where: short stacking energy: -131.176 Base-Backbone interact. energy: -0.013 local terms energy: -125.820304 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -36.747 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: 1 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -406.331257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.331257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.331257 (E_RNA) where: Base-Base interactions energy: -300.814 where: short stacking energy: -107.866 Base-Backbone interact. energy: -1.007 local terms energy: -104.509829 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -27.831 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: 5 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -256.627150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.627150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.627150 (E_RNA) where: Base-Base interactions energy: -165.858 where: short stacking energy: -69.894 Base-Backbone interact. energy: -0.453 local terms energy: -91.955499 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -283.539454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.539454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.539454 (E_RNA) where: Base-Base interactions energy: -191.456 where: short stacking energy: -78.205 Base-Backbone interact. energy: -0.746 local terms energy: -91.976181 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -143.925097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.925097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.925097 (E_RNA) where: Base-Base interactions energy: -68.140 where: short stacking energy: -32.419 Base-Backbone interact. energy: -1.911 local terms energy: -73.873755 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 5.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -111.692143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.692143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.692143 (E_RNA) where: Base-Base interactions energy: -38.947 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.217 local terms energy: -72.527402 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -504.838450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.838450 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -138.442 Base-Backbone interact. energy: -0.156 local terms energy: -134.340344 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -39.507 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: 8 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -474.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726565 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.014 local terms energy: -114.243646 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -479.182978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.182978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.182978 (E_RNA) where: Base-Base interactions energy: -350.931 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.622 local terms energy: -128.765671 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -401.856884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.856884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.856884 (E_RNA) where: Base-Base interactions energy: -295.209 where: short stacking energy: -104.069 Base-Backbone interact. energy: 0.847 local terms energy: -107.495156 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -259.447419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.447419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.447419 (E_RNA) where: Base-Base interactions energy: -173.798 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.824 local terms energy: -84.826057 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -282.274213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.274213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.274213 (E_RNA) where: Base-Base interactions energy: -187.904 where: short stacking energy: -76.092 Base-Backbone interact. energy: -0.592 local terms energy: -93.778167 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -16.466 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -143.723834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.723834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.723834 (E_RNA) where: Base-Base interactions energy: -64.145 where: short stacking energy: -35.180 Base-Backbone interact. energy: -1.192 local terms energy: -78.681755 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -97.266454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.266454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.266454 (E_RNA) where: Base-Base interactions energy: -25.906 where: short stacking energy: -22.623 Base-Backbone interact. energy: -0.485 local terms energy: -70.876011 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -511.877830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.877830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877830 (E_RNA) where: Base-Base interactions energy: -379.882 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.041 local terms energy: -132.370407 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -491.189870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.189870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.189870 (E_RNA) where: Base-Base interactions energy: -365.270 where: short stacking energy: -137.110 Base-Backbone interact. energy: -0.134 local terms energy: -125.786021 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -483.499437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.499437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.499437 (E_RNA) where: Base-Base interactions energy: -362.600 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.003 local terms energy: -121.360742 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -415.344075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.344075 (E_RNA) where: Base-Base interactions energy: -292.834 where: short stacking energy: -104.739 Base-Backbone interact. energy: -1.102 local terms energy: -121.408168 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -305.794755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.794755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.794755 (E_RNA) where: Base-Base interactions energy: -204.256 where: short stacking energy: -92.006 Base-Backbone interact. energy: 0.236 local terms energy: -101.776045 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -256.318053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.318053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.318053 (E_RNA) where: Base-Base interactions energy: -160.405 where: short stacking energy: -60.260 Base-Backbone interact. energy: 1.513 local terms energy: -97.425683 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -18.622 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: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -143.392605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.392605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.392605 (E_RNA) where: Base-Base interactions energy: -68.204 where: short stacking energy: -30.411 Base-Backbone interact. energy: -0.626 local terms energy: -74.562922 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -104.184923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.184923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.184923 (E_RNA) where: Base-Base interactions energy: -30.101 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.158 local terms energy: -73.925670 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -506.467111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.467111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.467111 (E_RNA) where: Base-Base interactions energy: -370.096 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.002 local terms energy: -136.368471 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -41.046 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: 4 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -493.986166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.986166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.986166 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.009 local terms energy: -126.633582 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -485.810141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.810141 (E_RNA) where: Base-Base interactions energy: -355.870 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.012 local terms energy: -129.927271 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -37.730 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: 1 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -436.543144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.543144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.543144 (E_RNA) where: Base-Base interactions energy: -313.413 where: short stacking energy: -114.668 Base-Backbone interact. energy: 2.041 local terms energy: -125.171792 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -298.230698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.230698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.230698 (E_RNA) where: Base-Base interactions energy: -193.974 where: short stacking energy: -78.736 Base-Backbone interact. energy: -0.197 local terms energy: -106.279297 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -261.250819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.250819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.250819 (E_RNA) where: Base-Base interactions energy: -174.754 where: short stacking energy: -61.678 Base-Backbone interact. energy: -2.903 local terms energy: -83.593494 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -13.229 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: 2 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -144.692850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.692850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.692850 (E_RNA) where: Base-Base interactions energy: -73.920 where: short stacking energy: -41.061 Base-Backbone interact. energy: -0.297 local terms energy: -70.475753 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: 6.538 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: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -93.293126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.293126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.293126 (E_RNA) where: Base-Base interactions energy: -18.205 where: short stacking energy: -18.705 Base-Backbone interact. energy: 0.149 local terms energy: -75.236689 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: 3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -508.465570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.465570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.465570 (E_RNA) where: Base-Base interactions energy: -374.985 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.001 local terms energy: -134.564994 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -502.812699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.812699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.812699 (E_RNA) where: Base-Base interactions energy: -373.528 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.594 local terms energy: -129.154443 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -481.043804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.043804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.043804 (E_RNA) where: Base-Base interactions energy: -355.914 where: short stacking energy: -129.307 Base-Backbone interact. energy: 0.753 local terms energy: -125.883609 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -36.903 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: 480 Temperature: 1.092857 Total energy: -426.322147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.322147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.322147 (E_RNA) where: Base-Base interactions energy: -313.913 where: short stacking energy: -117.478 Base-Backbone interact. energy: 0.714 local terms energy: -113.123230 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -27.511 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: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -303.166074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.166074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.166074 (E_RNA) where: Base-Base interactions energy: -200.815 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.187 local terms energy: -102.719909 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -265.279774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.279774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.279774 (E_RNA) where: Base-Base interactions energy: -174.994 where: short stacking energy: -65.722 Base-Backbone interact. energy: -0.704 local terms energy: -89.581567 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -169.905540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.905540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.905540 (E_RNA) where: Base-Base interactions energy: -78.067 where: short stacking energy: -50.460 Base-Backbone interact. energy: -0.907 local terms energy: -90.931412 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -100.865731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.865731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.865731 (E_RNA) where: Base-Base interactions energy: -28.027 where: short stacking energy: -26.103 Base-Backbone interact. energy: -1.459 local terms energy: -71.379409 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -513.141145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.141145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.141145 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.003 local terms energy: -135.942039 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -478.531464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.531464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.531464 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -129.496 Base-Backbone interact. energy: 0.405 local terms energy: -131.430694 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.075 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -494.654040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.654040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.654040 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.004 local terms energy: -121.278359 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -413.942189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.942189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.942189 (E_RNA) where: Base-Base interactions energy: -306.502 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.127 local terms energy: -107.312662 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -25.022 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: 7 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -297.821816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.821816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.821816 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -82.175 Base-Backbone interact. energy: -1.119 local terms energy: -97.285546 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -14.947 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: 5 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -275.039196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.039196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.039196 (E_RNA) where: Base-Base interactions energy: -174.471 where: short stacking energy: -68.036 Base-Backbone interact. energy: -1.734 local terms energy: -98.834449 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -21.600 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -157.774714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.774714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.774714 (E_RNA) where: Base-Base interactions energy: -81.158 where: short stacking energy: -46.289 Base-Backbone interact. energy: -0.653 local terms energy: -75.962977 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -91.568681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.568681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.568681 (E_RNA) where: Base-Base interactions energy: -24.037 where: short stacking energy: -23.363 Base-Backbone interact. energy: -1.320 local terms energy: -66.211269 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: 11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -514.761503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761503 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.003 local terms energy: -136.734543 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -489.053217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.053217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.053217 (E_RNA) where: Base-Base interactions energy: -361.061 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.095 local terms energy: -127.897465 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -20.317 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: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -491.403669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.403669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.403669 (E_RNA) where: Base-Base interactions energy: -360.969 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.362 local terms energy: -131.964614 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -38.703 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -423.313464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.313464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.313464 (E_RNA) where: Base-Base interactions energy: -308.014 where: short stacking energy: -108.282 Base-Backbone interact. energy: -0.075 local terms energy: -115.224695 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -304.923036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.923036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.923036 (E_RNA) where: Base-Base interactions energy: -201.477 where: short stacking energy: -75.610 Base-Backbone interact. energy: 0.188 local terms energy: -103.634140 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -20.418 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: 5 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -260.449792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.449792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.449792 (E_RNA) where: Base-Base interactions energy: -175.995 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.487 local terms energy: -83.967639 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -15.703 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: 2 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -136.866616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.866616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.866616 (E_RNA) where: Base-Base interactions energy: -67.122 where: short stacking energy: -32.109 Base-Backbone interact. energy: -0.635 local terms energy: -69.298599 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: 6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -104.457405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.457405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.457405 (E_RNA) where: Base-Base interactions energy: -47.677 where: short stacking energy: -24.772 Base-Backbone interact. energy: 3.321 local terms energy: -60.565695 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: 6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -519.665206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.665206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.665206 (E_RNA) where: Base-Base interactions energy: -379.151 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.211 local terms energy: -140.302595 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -490.885330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.885330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.885330 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.257 local terms energy: -130.103777 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -484.239649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.239649 (E_RNA) where: Base-Base interactions energy: -362.647 where: short stacking energy: -134.445 Base-Backbone interact. energy: -0.089 local terms energy: -121.503002 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -420.581292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.581292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.581292 (E_RNA) where: Base-Base interactions energy: -301.443 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.174 local terms energy: -118.964318 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -292.756639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.756639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.756639 (E_RNA) where: Base-Base interactions energy: -198.372 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.383 local terms energy: -94.001233 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -16.748 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: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -282.408974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.408974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.408974 (E_RNA) where: Base-Base interactions energy: -183.633 where: short stacking energy: -72.143 Base-Backbone interact. energy: -0.190 local terms energy: -98.585045 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -17.233 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: 2 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -148.297825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.297825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.297825 (E_RNA) where: Base-Base interactions energy: -78.421 where: short stacking energy: -37.345 Base-Backbone interact. energy: 0.913 local terms energy: -70.790496 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.359 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -106.698065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.698065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.698065 (E_RNA) where: Base-Base interactions energy: -41.875 where: short stacking energy: -37.864 Base-Backbone interact. energy: -1.665 local terms energy: -63.158553 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -498.165161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.165161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165161 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.004 local terms energy: -129.758147 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -503.836083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.836083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.836083 (E_RNA) where: Base-Base interactions energy: -375.282 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.010 local terms energy: -128.832272 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.973 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: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -478.898427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.898427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.898427 (E_RNA) where: Base-Base interactions energy: -346.845 where: short stacking energy: -133.471 Base-Backbone interact. energy: -0.068 local terms energy: -131.985384 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.611 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: 1 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -416.700600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.700600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.700600 (E_RNA) where: Base-Base interactions energy: -305.549 where: short stacking energy: -114.496 Base-Backbone interact. energy: 5.394 local terms energy: -116.545497 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -11.975 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: 5 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -289.468734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.468734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.468734 (E_RNA) where: Base-Base interactions energy: -178.264 where: short stacking energy: -77.956 Base-Backbone interact. energy: -0.340 local terms energy: -111.076514 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -289.501894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.501894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.501894 (E_RNA) where: Base-Base interactions energy: -194.108 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.659 local terms energy: -94.734494 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -17.233 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: 2 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -135.588564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.588564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.588564 (E_RNA) where: Base-Base interactions energy: -81.109 where: short stacking energy: -33.885 Base-Backbone interact. energy: -0.676 local terms energy: -55.526991 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: 4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -106.449910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449910 (E_RNA) where: Base-Base interactions energy: -39.150 where: short stacking energy: -27.379 Base-Backbone interact. energy: -1.062 local terms energy: -67.773703 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: 4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -500.567903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567903 (E_RNA) where: Base-Base interactions energy: -362.711 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.123 local terms energy: -137.733563 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -499.173570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.173570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.173570 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.044 local terms energy: -130.364144 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -473.625175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.625175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.625175 (E_RNA) where: Base-Base interactions energy: -352.128 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.140 local terms energy: -121.356772 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -39.007 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: 1 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -435.657764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.657764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.657764 (E_RNA) where: Base-Base interactions energy: -318.419 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.732 local terms energy: -116.506694 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -261.915731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.915731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.915731 (E_RNA) where: Base-Base interactions energy: -176.458 where: short stacking energy: -69.864 Base-Backbone interact. energy: -1.068 local terms energy: -84.389514 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -13.872 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: 7 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -297.007396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.007396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.007396 (E_RNA) where: Base-Base interactions energy: -195.543 where: short stacking energy: -80.886 Base-Backbone interact. energy: -0.564 local terms energy: -100.899960 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -18.208 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -134.424464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.424464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.424464 (E_RNA) where: Base-Base interactions energy: -63.067 where: short stacking energy: -36.006 Base-Backbone interact. energy: -0.369 local terms energy: -71.856627 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -123.277553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.277553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.277553 (E_RNA) where: Base-Base interactions energy: -46.892 where: short stacking energy: -43.474 Base-Backbone interact. energy: -0.470 local terms energy: -75.916306 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -504.303701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.303701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.303701 (E_RNA) where: Base-Base interactions energy: -374.181 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.212 local terms energy: -129.958646 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -489.729378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.729378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729378 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.000 local terms energy: -128.058148 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -470.832917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.832917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.832917 (E_RNA) where: Base-Base interactions energy: -352.079 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.129 local terms energy: -118.625639 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -37.186 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: 1 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -423.079527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.079527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.079527 (E_RNA) where: Base-Base interactions energy: -314.493 where: short stacking energy: -117.378 Base-Backbone interact. energy: 1.853 local terms energy: -110.439268 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -29.970 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: 7 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -301.859018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.859018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.859018 (E_RNA) where: Base-Base interactions energy: -201.644 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.431 local terms energy: -99.784290 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -283.422475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.422475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.422475 (E_RNA) where: Base-Base interactions energy: -182.746 where: short stacking energy: -76.376 Base-Backbone interact. energy: 0.033 local terms energy: -100.708896 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -15.181 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: 2 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -126.658103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.658103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.658103 (E_RNA) where: Base-Base interactions energy: -59.887 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.157 local terms energy: -67.700110 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: 7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -92.363303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.363303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.363303 (E_RNA) where: Base-Base interactions energy: -37.641 where: short stacking energy: -24.481 Base-Backbone interact. energy: 4.887 local terms energy: -59.608976 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: 11.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -497.692334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.692334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.692334 (E_RNA) where: Base-Base interactions energy: -370.767 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.290 local terms energy: -126.636036 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -39.626 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: 4 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -489.441836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.441836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.441836 (E_RNA) where: Base-Base interactions energy: -364.844 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.041 local terms energy: -126.526207 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -477.562509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.562509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.562509 (E_RNA) where: Base-Base interactions energy: -354.079 where: short stacking energy: -129.079 Base-Backbone interact. energy: -0.013 local terms energy: -123.470532 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -35.027 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: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -428.587870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.587870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.587870 (E_RNA) where: Base-Base interactions energy: -315.745 where: short stacking energy: -121.331 Base-Backbone interact. energy: -0.213 local terms energy: -112.630028 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -304.136376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.136376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.136376 (E_RNA) where: Base-Base interactions energy: -199.645 where: short stacking energy: -88.766 Base-Backbone interact. energy: -0.743 local terms energy: -103.748403 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -264.022681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.022681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.022681 (E_RNA) where: Base-Base interactions energy: -168.419 where: short stacking energy: -59.989 Base-Backbone interact. energy: -0.295 local terms energy: -95.308359 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -13.764 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: 487 Temperature: 1.285714 Total energy: -138.913942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.913942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.913942 (E_RNA) where: Base-Base interactions energy: -63.190 where: short stacking energy: -38.385 Base-Backbone interact. energy: -1.035 local terms energy: -75.498779 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -104.079134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.079134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.079134 (E_RNA) where: Base-Base interactions energy: -34.809 where: short stacking energy: -26.461 Base-Backbone interact. energy: 0.904 local terms energy: -70.174819 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -1.800 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -503.108303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.108303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.108303 (E_RNA) where: Base-Base interactions energy: -367.320 where: short stacking energy: -134.376 Base-Backbone interact. energy: -0.244 local terms energy: -135.544350 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -500.077677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.077677 (E_RNA) where: Base-Base interactions energy: -367.612 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.577 local terms energy: -133.248676 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -475.085610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.085610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.085610 (E_RNA) where: Base-Base interactions energy: -354.147 where: short stacking energy: -135.900 Base-Backbone interact. energy: -0.042 local terms energy: -120.896559 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -35.784 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: 488 Temperature: 1.092857 Total energy: -389.130111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.130111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.130111 (E_RNA) where: Base-Base interactions energy: -279.160 where: short stacking energy: -99.687 Base-Backbone interact. energy: -0.100 local terms energy: -109.870200 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -21.978 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: 7 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -298.478219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.478219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.478219 (E_RNA) where: Base-Base interactions energy: -201.584 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.474 local terms energy: -96.420848 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -299.379442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.379442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.379442 (E_RNA) where: Base-Base interactions energy: -203.422 where: short stacking energy: -82.554 Base-Backbone interact. energy: -0.668 local terms energy: -95.289479 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -18.312 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: 2 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -114.268433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.268433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.268433 (E_RNA) where: Base-Base interactions energy: -42.040 where: short stacking energy: -29.946 Base-Backbone interact. energy: 0.689 local terms energy: -73.006921 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: 4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -102.387117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.387117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.387117 (E_RNA) where: Base-Base interactions energy: -35.007 where: short stacking energy: -35.007 Base-Backbone interact. energy: 1.903 local terms energy: -69.840887 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -506.507148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.507148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507148 (E_RNA) where: Base-Base interactions energy: -381.423 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.000 local terms energy: -125.083879 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -41.736 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: 8 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -483.575341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.575341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.575341 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.157 local terms energy: -126.658100 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -38.491 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -486.633943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.633943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.633943 (E_RNA) where: Base-Base interactions energy: -359.966 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.239 local terms energy: -128.436241 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.176 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: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -411.300871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.300871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.300871 (E_RNA) where: Base-Base interactions energy: -303.548 where: short stacking energy: -107.949 Base-Backbone interact. energy: 1.959 local terms energy: -109.711832 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -296.777958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.777958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.777958 (E_RNA) where: Base-Base interactions energy: -193.996 where: short stacking energy: -80.055 Base-Backbone interact. energy: 0.247 local terms energy: -103.136645 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -14.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -293.733276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.733276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.733276 (E_RNA) where: Base-Base interactions energy: -190.758 where: short stacking energy: -75.647 Base-Backbone interact. energy: -1.252 local terms energy: -101.723627 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -112.097745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.097745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.097745 (E_RNA) where: Base-Base interactions energy: -46.141 where: short stacking energy: -13.722 Base-Backbone interact. energy: 1.102 local terms energy: -67.057822 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: 7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -113.366493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.366493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.366493 (E_RNA) where: Base-Base interactions energy: -40.756 where: short stacking energy: -35.498 Base-Backbone interact. energy: 0.576 local terms energy: -73.186847 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -488.770931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.770931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.770931 (E_RNA) where: Base-Base interactions energy: -356.114 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.041 local terms energy: -132.615525 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -500.259253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.259253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.259253 (E_RNA) where: Base-Base interactions energy: -366.300 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.000 local terms energy: -134.248491 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -479.993922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.993922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.993922 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.131 local terms energy: -126.562582 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -411.622415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.622415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.622415 (E_RNA) where: Base-Base interactions energy: -298.238 where: short stacking energy: -104.619 Base-Backbone interact. energy: -1.313 local terms energy: -112.071389 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -292.542052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.542052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.542052 (E_RNA) where: Base-Base interactions energy: -186.130 where: short stacking energy: -71.716 Base-Backbone interact. energy: -0.503 local terms energy: -106.118541 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -291.421595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.421595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.421595 (E_RNA) where: Base-Base interactions energy: -196.391 where: short stacking energy: -85.997 Base-Backbone interact. energy: -0.131 local terms energy: -95.060432 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -116.319699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.319699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.319699 (E_RNA) where: Base-Base interactions energy: -44.740 where: short stacking energy: -37.628 Base-Backbone interact. energy: -0.458 local terms energy: -71.121318 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -87.695217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.695217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.695217 (E_RNA) where: Base-Base interactions energy: -22.811 where: short stacking energy: -18.958 Base-Backbone interact. energy: 0.123 local terms energy: -65.007525 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: 5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -510.667111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.667111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.667111 (E_RNA) where: Base-Base interactions energy: -374.511 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.001 local terms energy: -136.155315 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -38.699 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: 3 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -499.913293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.913293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.913293 (E_RNA) where: Base-Base interactions energy: -372.500 where: short stacking energy: -132.255 Base-Backbone interact. energy: -0.000 local terms energy: -127.703001 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -480.901192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.901192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.901192 (E_RNA) where: Base-Base interactions energy: -356.672 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.001 local terms energy: -126.974808 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -431.779490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.779490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.779490 (E_RNA) where: Base-Base interactions energy: -324.394 where: short stacking energy: -123.267 Base-Backbone interact. energy: 0.447 local terms energy: -107.832453 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -25.009 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: 5 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -279.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.867806 (E_RNA) where: Base-Base interactions energy: -184.700 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.259 local terms energy: -94.908766 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -293.074446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.074446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.074446 (E_RNA) where: Base-Base interactions energy: -201.209 where: short stacking energy: -85.333 Base-Backbone interact. energy: -0.340 local terms energy: -91.525578 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -15.390 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: 6 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -128.009926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.009926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.009926 (E_RNA) where: Base-Base interactions energy: -49.890 where: short stacking energy: -39.219 Base-Backbone interact. energy: -0.589 local terms energy: -77.530622 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -8.832 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -84.486897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.486897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.486897 (E_RNA) where: Base-Base interactions energy: -15.779 where: short stacking energy: -10.468 Base-Backbone interact. energy: -0.687 local terms energy: -68.128221 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: 12.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -511.487398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.487398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.487398 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -139.164 Base-Backbone interact. energy: -0.041 local terms energy: -136.698733 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -502.417800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.417800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.417800 (E_RNA) where: Base-Base interactions energy: -365.462 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.001 local terms energy: -136.955573 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -493.224503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.224503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.224503 (E_RNA) where: Base-Base interactions energy: -361.955 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.005 local terms energy: -131.704323 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -428.632146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.632146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.632146 (E_RNA) where: Base-Base interactions energy: -308.862 where: short stacking energy: -109.701 Base-Backbone interact. energy: -0.194 local terms energy: -119.575870 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -26.130 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: 7 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -295.247193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.247193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.247193 (E_RNA) where: Base-Base interactions energy: -194.649 where: short stacking energy: -83.682 Base-Backbone interact. energy: -0.816 local terms energy: -100.612612 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -279.119582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.119582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119582 (E_RNA) where: Base-Base interactions energy: -183.190 where: short stacking energy: -77.180 Base-Backbone interact. energy: 0.746 local terms energy: -97.762288 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -128.494569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.494569 (E_RNA) where: Base-Base interactions energy: -51.318 where: short stacking energy: -42.356 Base-Backbone interact. energy: 0.697 local terms energy: -77.873978 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -107.566345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.566345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.566345 (E_RNA) where: Base-Base interactions energy: -38.876 where: short stacking energy: -35.470 Base-Backbone interact. energy: 0.486 local terms energy: -69.311916 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: 3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -511.052909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.052909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.052909 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.075 local terms energy: -132.867268 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -41.947 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: 4 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -499.729877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.729877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.729877 (E_RNA) where: Base-Base interactions energy: -367.479 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.053 local terms energy: -133.657277 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -17.715 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: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -483.966221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.966221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.966221 (E_RNA) where: Base-Base interactions energy: -355.473 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.156 local terms energy: -128.336848 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -403.690670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.690670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.690670 (E_RNA) where: Base-Base interactions energy: -286.841 where: short stacking energy: -104.624 Base-Backbone interact. energy: -0.529 local terms energy: -116.320910 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -25.631 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: 7 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -295.368400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.368400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.368400 (E_RNA) where: Base-Base interactions energy: -193.336 where: short stacking energy: -71.128 Base-Backbone interact. energy: -0.259 local terms energy: -101.773526 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -18.171 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: 5 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -285.716153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.716153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.716153 (E_RNA) where: Base-Base interactions energy: -203.282 where: short stacking energy: -85.727 Base-Backbone interact. energy: 0.347 local terms energy: -82.781624 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -21.105 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: 2 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -120.710628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.710628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.710628 (E_RNA) where: Base-Base interactions energy: -48.056 where: short stacking energy: -34.681 Base-Backbone interact. energy: -0.728 local terms energy: -73.636361 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: 4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -128.897552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.897552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.897552 (E_RNA) where: Base-Base interactions energy: -65.524 where: short stacking energy: -41.477 Base-Backbone interact. energy: -0.411 local terms energy: -62.962595 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -504.450013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.450013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.450013 (E_RNA) where: Base-Base interactions energy: -371.069 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.001 local terms energy: -133.489427 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -15.976 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: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -501.222979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.222979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222979 (E_RNA) where: Base-Base interactions energy: -366.004 where: short stacking energy: -129.783 Base-Backbone interact. energy: -0.003 local terms energy: -137.265608 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -484.021051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.021051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.021051 (E_RNA) where: Base-Base interactions energy: -355.980 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.281 local terms energy: -127.760283 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -37.325 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: 1 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -418.569292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.569292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.569292 (E_RNA) where: Base-Base interactions energy: -302.602 where: short stacking energy: -115.249 Base-Backbone interact. energy: -0.495 local terms energy: -115.471991 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -280.915787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.915787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.915787 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -70.990 Base-Backbone interact. energy: 0.364 local terms energy: -88.051977 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -301.967168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.967168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.967168 (E_RNA) where: Base-Base interactions energy: -206.974 where: short stacking energy: -77.808 Base-Backbone interact. energy: 1.445 local terms energy: -96.438519 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -17.622 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -130.222581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.222581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.222581 (E_RNA) where: Base-Base interactions energy: -52.283 where: short stacking energy: -52.283 Base-Backbone interact. energy: -0.234 local terms energy: -77.706089 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -94.373097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.373097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.373097 (E_RNA) where: Base-Base interactions energy: -25.069 where: short stacking energy: -21.816 Base-Backbone interact. energy: -0.127 local terms energy: -71.768638 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: 6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -488.737955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.737955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.737955 (E_RNA) where: Base-Base interactions energy: -360.763 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.009 local terms energy: -128.147914 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -492.524514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.524514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.524514 (E_RNA) where: Base-Base interactions energy: -361.842 where: short stacking energy: -139.369 Base-Backbone interact. energy: -0.001 local terms energy: -130.681925 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -39.875 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: 4 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -496.993549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.993549 (E_RNA) where: Base-Base interactions energy: -373.616 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.000 local terms energy: -123.376841 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.030 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: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -418.316729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.316729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.316729 (E_RNA) where: Base-Base interactions energy: -298.688 where: short stacking energy: -106.825 Base-Backbone interact. energy: -0.007 local terms energy: -119.621399 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -29.137 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: 5 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -296.759793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.759793 (E_RNA) where: Base-Base interactions energy: -194.402 where: short stacking energy: -76.669 Base-Backbone interact. energy: -0.156 local terms energy: -102.202107 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -311.227229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.227229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.227229 (E_RNA) where: Base-Base interactions energy: -216.176 where: short stacking energy: -82.748 Base-Backbone interact. energy: -0.518 local terms energy: -94.533473 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -97.058517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.058517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.058517 (E_RNA) where: Base-Base interactions energy: -25.542 where: short stacking energy: -25.742 Base-Backbone interact. energy: -2.229 local terms energy: -69.287723 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -19.349 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: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -116.173106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.173106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.173106 (E_RNA) where: Base-Base interactions energy: -47.667 where: short stacking energy: -38.284 Base-Backbone interact. energy: -1.476 local terms energy: -68.331389 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: 3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -506.693161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.693161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.693161 (E_RNA) where: Base-Base interactions energy: -366.527 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.041 local terms energy: -140.125147 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -38.985 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: 496 Temperature: 0.964286 Total energy: -486.782127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.782127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.782127 (E_RNA) where: Base-Base interactions energy: -364.006 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.006 local terms energy: -122.769945 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -491.303832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303832 (E_RNA) where: Base-Base interactions energy: -363.998 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.015 local terms energy: -127.290981 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -412.506905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.506905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.506905 (E_RNA) where: Base-Base interactions energy: -300.497 where: short stacking energy: -112.725 Base-Backbone interact. energy: -0.774 local terms energy: -111.235906 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -308.090534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.090534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.090534 (E_RNA) where: Base-Base interactions energy: -198.476 where: short stacking energy: -86.878 Base-Backbone interact. energy: -1.237 local terms energy: -108.377418 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -25.593 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: 496 Temperature: 1.221429 Total energy: -283.508026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.508026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.508026 (E_RNA) where: Base-Base interactions energy: -197.823 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.297 local terms energy: -85.388516 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -126.460596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.460596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.460596 (E_RNA) where: Base-Base interactions energy: -60.131 where: short stacking energy: -28.238 Base-Backbone interact. energy: -0.472 local terms energy: -66.169520 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: 4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -91.229824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.229824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.229824 (E_RNA) where: Base-Base interactions energy: -22.193 where: short stacking energy: -22.193 Base-Backbone interact. energy: -0.367 local terms energy: -68.669663 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: 6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -508.592429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.592429 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.000 local terms energy: -133.794741 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -486.393986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.393986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.393986 (E_RNA) where: Base-Base interactions energy: -362.896 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.005 local terms energy: -124.411771 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -480.513135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.513135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.513135 (E_RNA) where: Base-Base interactions energy: -362.360 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.059 local terms energy: -118.093864 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -40.732 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: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -416.075368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.075368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.075368 (E_RNA) where: Base-Base interactions energy: -301.854 where: short stacking energy: -107.918 Base-Backbone interact. energy: -0.483 local terms energy: -113.738289 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -25.227 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: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -317.172528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.172528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.172528 (E_RNA) where: Base-Base interactions energy: -206.119 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.442 local terms energy: -110.611408 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -17.018 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: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -277.968469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.968469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.968469 (E_RNA) where: Base-Base interactions energy: -196.707 where: short stacking energy: -71.983 Base-Backbone interact. energy: -0.845 local terms energy: -80.416062 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -121.051711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.051711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.051711 (E_RNA) where: Base-Base interactions energy: -40.449 where: short stacking energy: -38.128 Base-Backbone interact. energy: 3.747 local terms energy: -84.348990 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: 0.445 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -95.389798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.389798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.389798 (E_RNA) where: Base-Base interactions energy: -40.716 where: short stacking energy: -36.289 Base-Backbone interact. energy: 1.358 local terms energy: -57.729017 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: 8.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -501.646799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.646799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646799 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.198 local terms energy: -129.574019 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -497.156042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.156042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.156042 (E_RNA) where: Base-Base interactions energy: -369.351 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.041 local terms energy: -127.763871 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -476.154473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.154473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154473 (E_RNA) where: Base-Base interactions energy: -358.471 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.165 local terms energy: -117.731072 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -418.420262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.420262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.420262 (E_RNA) where: Base-Base interactions energy: -310.812 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.391 local terms energy: -107.217879 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -302.131660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.131660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.131660 (E_RNA) where: Base-Base interactions energy: -195.954 where: short stacking energy: -81.711 Base-Backbone interact. energy: -0.452 local terms energy: -105.725138 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -21.784 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: 5 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -292.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.868678 (E_RNA) where: Base-Base interactions energy: -198.091 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.298 local terms energy: -94.480097 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -119.379618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.379618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.379618 (E_RNA) where: Base-Base interactions energy: -40.802 where: short stacking energy: -29.027 Base-Backbone interact. energy: -0.851 local terms energy: -77.726869 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -14.436 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: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -92.172071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.172071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.172071 (E_RNA) where: Base-Base interactions energy: -30.567 where: short stacking energy: -26.264 Base-Backbone interact. energy: -1.014 local terms energy: -60.591145 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -1.552 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -501.433366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.433366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.433366 (E_RNA) where: Base-Base interactions energy: -374.060 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.004 local terms energy: -128.592378 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -496.117874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.117874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.117874 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -130.616 Base-Backbone interact. energy: -0.302 local terms energy: -133.755740 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -481.582561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.582561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.582561 (E_RNA) where: Base-Base interactions energy: -358.127 where: short stacking energy: -132.412 Base-Backbone interact. energy: -0.002 local terms energy: -123.452952 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -404.876030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.876030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.876030 (E_RNA) where: Base-Base interactions energy: -296.841 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.940 local terms energy: -107.095144 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -25.905 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: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -311.669160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.669160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.669160 (E_RNA) where: Base-Base interactions energy: -215.146 where: short stacking energy: -93.826 Base-Backbone interact. energy: -0.241 local terms energy: -96.282110 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -290.759988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.759988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.759988 (E_RNA) where: Base-Base interactions energy: -196.957 where: short stacking energy: -74.044 Base-Backbone interact. energy: -0.214 local terms energy: -93.588208 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -114.119204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.119204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.119204 (E_RNA) where: Base-Base interactions energy: -33.116 where: short stacking energy: -26.363 Base-Backbone interact. energy: -0.340 local terms energy: -80.662971 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -122.904586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.904586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.904586 (E_RNA) where: Base-Base interactions energy: -47.381 where: short stacking energy: -26.793 Base-Backbone interact. energy: -1.259 local terms energy: -75.763204 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -502.717466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.717466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.717466 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.008 local terms energy: -133.856661 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -493.747435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.747435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.747435 (E_RNA) where: Base-Base interactions energy: -360.227 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.043 local terms energy: -133.477462 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -38.589 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: 8 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -471.119076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.119076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.119076 (E_RNA) where: Base-Base interactions energy: -343.989 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.001 local terms energy: -127.128885 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -410.669974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.669974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.669974 (E_RNA) where: Base-Base interactions energy: -290.895 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.366 local terms energy: -119.408536 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -299.070921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.070921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.070921 (E_RNA) where: Base-Base interactions energy: -195.987 where: short stacking energy: -79.467 Base-Backbone interact. energy: -0.403 local terms energy: -102.681046 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -17.949 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: 5 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -297.054741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.054741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.054741 (E_RNA) where: Base-Base interactions energy: -204.059 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.244 local terms energy: -92.751505 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -10.585 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: 2 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -137.860231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.860231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.860231 (E_RNA) where: Base-Base interactions energy: -52.135 where: short stacking energy: -36.150 Base-Backbone interact. energy: -0.148 local terms energy: -85.577847 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -0.976 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: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -114.539158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.539158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.539158 (E_RNA) where: Base-Base interactions energy: -45.682 where: short stacking energy: -32.564 Base-Backbone interact. energy: -0.978 local terms energy: -67.879534 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -507.405077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.405077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.405077 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.006 local terms energy: -138.196189 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -500.638757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.638757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.638757 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.292 local terms energy: -127.860841 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -480.154782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.154782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.154782 (E_RNA) where: Base-Base interactions energy: -355.520 where: short stacking energy: -126.558 Base-Backbone interact. energy: -0.164 local terms energy: -124.471500 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -420.350157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.350157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.350157 (E_RNA) where: Base-Base interactions energy: -304.295 where: short stacking energy: -123.595 Base-Backbone interact. energy: 0.116 local terms energy: -116.170541 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -29.145 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: 501 Temperature: 1.157143 Total energy: -298.744747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.744747 (E_RNA) where: Base-Base interactions energy: -202.787 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.053 local terms energy: -95.905670 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -283.435513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.435513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.435513 (E_RNA) where: Base-Base interactions energy: -205.716 where: short stacking energy: -82.406 Base-Backbone interact. energy: -1.332 local terms energy: -76.387201 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -127.210973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.210973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.210973 (E_RNA) where: Base-Base interactions energy: -57.964 where: short stacking energy: -31.625 Base-Backbone interact. energy: -0.396 local terms energy: -68.851142 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -129.709376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.709376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.709376 (E_RNA) where: Base-Base interactions energy: -71.404 where: short stacking energy: -38.181 Base-Backbone interact. energy: -0.682 local terms energy: -57.623217 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: 6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1747822 moves confirmed later: 1933153 all moves confirmed: 3680975 percent of confirmed moves: 4.601219 current total energy: -501.201405 recalc. total energy: -501.201405 replica 3 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 2631845 moves confirmed later: 3066239 all moves confirmed: 5698084 percent of confirmed moves: 7.122605 current total energy: -455.989143 recalc. total energy: -455.989143 replica 8 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 2739987 moves confirmed later: 3207734 all moves confirmed: 5947721 percent of confirmed moves: 7.434651 current total energy: -451.999157 recalc. total energy: -451.999157 replica 1 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 2067832 moves confirmed later: 2294532 all moves confirmed: 4362364 percent of confirmed moves: 5.452955 current total energy: -407.919990 recalc. total energy: -407.919990 replica 7 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 3171088 moves confirmed later: 3743749 all moves confirmed: 6914837 percent of confirmed moves: 8.643546 current total energy: -283.457255 recalc. total energy: -283.457255 replica 5 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 3578487 moves confirmed later: 4303045 all moves confirmed: 7881532 percent of confirmed moves: 9.851915 current total energy: -262.367876 recalc. total energy: -262.367876 replica 6 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 3715607 moves confirmed later: 4466170 all moves confirmed: 8181777 percent of confirmed moves: 10.227221 current total energy: -60.338651 recalc. total energy: -60.338651 replica 2 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 4296485 moves confirmed later: 5189235 all moves confirmed: 9485720 percent of confirmed moves: 11.857150 current total energy: -71.634518 recalc. total energy: -71.634518 out arg RESULTS//1/18bp_duplex-3664a171_01 Time of doing 800000 iterations: 364.737 seconds