SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_34a-59bb1f60/inputs/seq.fa: 1 curr_seq: _AUACAGUUUUGUCACUUUUCAAGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACAGUUUUGUCACUUUUCAAGUA 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 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 1 Temperature: 1.000000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -95.067933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067933 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -147.502207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.502207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.502207 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -55.578 Base-Backbone interact. energy: -0.177 local terms energy: -80.397255 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -17.461 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -128.599733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.599733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.599733 (E_RNA) where: Base-Base interactions energy: -50.190 where: short stacking energy: -48.670 Base-Backbone interact. energy: -0.003 local terms energy: -78.406553 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -138.621515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.621515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.621515 (E_RNA) where: Base-Base interactions energy: -66.840 where: short stacking energy: -48.104 Base-Backbone interact. energy: -0.160 local terms energy: -71.621755 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -120.739966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.739966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.739966 (E_RNA) where: Base-Base interactions energy: -49.343 where: short stacking energy: -45.598 Base-Backbone interact. energy: -0.104 local terms energy: -71.292633 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -117.725453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.725453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.725453 (E_RNA) where: Base-Base interactions energy: -49.714 where: short stacking energy: -40.469 Base-Backbone interact. energy: -0.083 local terms energy: -67.928029 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -15.452 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -105.210077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.210077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.210077 (E_RNA) where: Base-Base interactions energy: -42.208 where: short stacking energy: -29.664 Base-Backbone interact. energy: -0.337 local terms energy: -62.664513 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -94.297390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.297390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.297390 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.181383 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.922 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -98.900748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.900748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.900748 (E_RNA) where: Base-Base interactions energy: -45.067 where: short stacking energy: -19.872 Base-Backbone interact. energy: -0.406 local terms energy: -53.427102 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -0.212 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -94.264673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.264673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.264673 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -94.264673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.264673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.264673 (E_RNA) where: Base-Base interactions energy: -2.116 where: short stacking energy: -2.116 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -179.321372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.321372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.321372 (E_RNA) where: Base-Base interactions energy: -99.562 where: short stacking energy: -59.785 Base-Backbone interact. energy: 1.018 local terms energy: -80.777048 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -15.334 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -168.314913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.314913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.314913 (E_RNA) where: Base-Base interactions energy: -85.647 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.176 local terms energy: -82.492435 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -147.137665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.137665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.137665 (E_RNA) where: Base-Base interactions energy: -84.583 where: short stacking energy: -34.550 Base-Backbone interact. energy: -1.015 local terms energy: -61.539982 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -146.298714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.298714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.298714 (E_RNA) where: Base-Base interactions energy: -69.683 where: short stacking energy: -52.898 Base-Backbone interact. energy: -0.041 local terms energy: -76.574714 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -126.534631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.534631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.534631 (E_RNA) where: Base-Base interactions energy: -55.696 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.132 local terms energy: -70.706014 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -130.422089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.422089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.422089 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -34.061 Base-Backbone interact. energy: -0.498 local terms energy: -62.516700 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -99.688158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.688158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.688158 (E_RNA) where: Base-Base interactions energy: -48.415 where: short stacking energy: -20.019 Base-Backbone interact. energy: -0.574 local terms energy: -50.698517 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -92.208825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.208825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.208825 (E_RNA) where: Base-Base interactions energy: -29.878 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.050 local terms energy: -62.280873 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -93.920894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.920894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.920894 (E_RNA) where: Base-Base interactions energy: -42.908 where: short stacking energy: -14.422 Base-Backbone interact. energy: 0.217 local terms energy: -51.229274 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: 2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -84.671708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.671708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.671708 (E_RNA) where: Base-Base interactions energy: -27.674 where: short stacking energy: -21.719 Base-Backbone interact. energy: -0.160 local terms energy: -56.838299 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -3.295 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -189.447210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.447210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.447210 (E_RNA) where: Base-Base interactions energy: -112.225 where: short stacking energy: -40.874 Base-Backbone interact. energy: -0.952 local terms energy: -76.270999 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -165.539850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.539850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.539850 (E_RNA) where: Base-Base interactions energy: -89.502 where: short stacking energy: -60.780 Base-Backbone interact. energy: -0.052 local terms energy: -75.985867 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -144.584033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.584033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.584033 (E_RNA) where: Base-Base interactions energy: -82.732 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.372 local terms energy: -61.480574 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -122.892226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.892226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.892226 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -28.545 Base-Backbone interact. energy: -0.553 local terms energy: -75.055464 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -167.670168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.670168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.670168 (E_RNA) where: Base-Base interactions energy: -93.897 where: short stacking energy: -46.296 Base-Backbone interact. energy: -0.400 local terms energy: -73.373018 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -110.554688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.554688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.554688 (E_RNA) where: Base-Base interactions energy: -56.819 where: short stacking energy: -39.287 Base-Backbone interact. energy: -0.340 local terms energy: -53.396090 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: 3.119 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -110.762511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.762511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.762511 (E_RNA) where: Base-Base interactions energy: -54.941 where: short stacking energy: -27.524 Base-Backbone interact. energy: 0.750 local terms energy: -56.571041 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -0.761 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -94.227415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.227415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.227415 (E_RNA) where: Base-Base interactions energy: -39.143 where: short stacking energy: -27.185 Base-Backbone interact. energy: -0.177 local terms energy: -54.907578 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -85.039244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.039244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.039244 (E_RNA) where: Base-Base interactions energy: -27.415 where: short stacking energy: -19.831 Base-Backbone interact. energy: -0.425 local terms energy: -57.199664 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -101.341381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.341381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.341381 (E_RNA) where: Base-Base interactions energy: -39.645 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.045 local terms energy: -61.651219 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -217.075492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.075492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.075492 (E_RNA) where: Base-Base interactions energy: -134.746 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.013 local terms energy: -82.316372 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -16.495 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: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -165.741684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.741684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.741684 (E_RNA) where: Base-Base interactions energy: -76.925 where: short stacking energy: -60.354 Base-Backbone interact. energy: -0.005 local terms energy: -88.811547 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -21.149 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -165.651449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.651449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.651449 (E_RNA) where: Base-Base interactions energy: -91.488 where: short stacking energy: -49.066 Base-Backbone interact. energy: 0.414 local terms energy: -74.577979 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -215.886873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.886873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.886873 (E_RNA) where: Base-Base interactions energy: -135.373 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.006 local terms energy: -80.507551 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -112.258091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.258091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.258091 (E_RNA) where: Base-Base interactions energy: -45.930 where: short stacking energy: -30.507 Base-Backbone interact. energy: 0.425 local terms energy: -66.753229 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -104.244377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.244377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.244377 (E_RNA) where: Base-Base interactions energy: -33.433 where: short stacking energy: -33.433 Base-Backbone interact. energy: -0.211 local terms energy: -70.600365 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -108.363279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.363279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.363279 (E_RNA) where: Base-Base interactions energy: -57.295 where: short stacking energy: -32.166 Base-Backbone interact. energy: -0.138 local terms energy: -50.930488 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -91.054974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.054974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.054974 (E_RNA) where: Base-Base interactions energy: -34.269 where: short stacking energy: -21.705 Base-Backbone interact. energy: -0.031 local terms energy: -56.755036 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -86.564513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.564513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.564513 (E_RNA) where: Base-Base interactions energy: -33.234 where: short stacking energy: -33.222 Base-Backbone interact. energy: 0.844 local terms energy: -54.174228 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -87.404658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.404658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.404658 (E_RNA) where: Base-Base interactions energy: -30.116 where: short stacking energy: -19.571 Base-Backbone interact. energy: -0.178 local terms energy: -57.109880 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -10.236 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -229.245948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.245948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.245948 (E_RNA) where: Base-Base interactions energy: -136.281 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.680 local terms energy: -92.284617 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -141.460347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.460347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.460347 (E_RNA) where: Base-Base interactions energy: -57.466 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.013 local terms energy: -83.981478 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -16.014 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -206.141557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.141557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.141557 (E_RNA) where: Base-Base interactions energy: -124.702 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.015 local terms energy: -81.424818 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -11.526 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -227.817483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.817483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.817483 (E_RNA) where: Base-Base interactions energy: -147.700 where: short stacking energy: -61.038 Base-Backbone interact. energy: 0.029 local terms energy: -80.146766 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -108.475333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.475333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.475333 (E_RNA) where: Base-Base interactions energy: -38.522 where: short stacking energy: -38.522 Base-Backbone interact. energy: -0.134 local terms energy: -69.819023 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -110.384242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.384242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.384242 (E_RNA) where: Base-Base interactions energy: -42.383 where: short stacking energy: -38.417 Base-Backbone interact. energy: -0.197 local terms energy: -67.803574 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -107.945956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.945956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.945956 (E_RNA) where: Base-Base interactions energy: -48.569 where: short stacking energy: -42.665 Base-Backbone interact. energy: -0.145 local terms energy: -59.231932 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -92.938910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.938910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.938910 (E_RNA) where: Base-Base interactions energy: -42.536 where: short stacking energy: -24.033 Base-Backbone interact. energy: -0.436 local terms energy: -49.966251 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -98.402999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.402999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.402999 (E_RNA) where: Base-Base interactions energy: -33.889 where: short stacking energy: -33.889 Base-Backbone interact. energy: 0.203 local terms energy: -64.716191 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -11.776 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -82.964433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.964433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.964433 (E_RNA) where: Base-Base interactions energy: -26.177 where: short stacking energy: -23.767 Base-Backbone interact. energy: -0.204 local terms energy: -56.583031 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -228.755740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.755740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.755740 (E_RNA) where: Base-Base interactions energy: -138.709 where: short stacking energy: -76.561 Base-Backbone interact. energy: -0.127 local terms energy: -89.919482 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -219.137457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.137457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.137457 (E_RNA) where: Base-Base interactions energy: -128.123 where: short stacking energy: -63.336 Base-Backbone interact. energy: 1.123 local terms energy: -92.137382 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -18.517 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -126.868371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.868371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.868371 (E_RNA) where: Base-Base interactions energy: -60.251 where: short stacking energy: -38.988 Base-Backbone interact. energy: -0.178 local terms energy: -66.439441 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -213.449427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.449427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.449427 (E_RNA) where: Base-Base interactions energy: -135.564 where: short stacking energy: -55.274 Base-Backbone interact. energy: -0.132 local terms energy: -77.752610 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -120.595697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.595697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.595697 (E_RNA) where: Base-Base interactions energy: -44.783 where: short stacking energy: -34.873 Base-Backbone interact. energy: 0.577 local terms energy: -76.389415 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -11.641 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -99.680853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.680853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.680853 (E_RNA) where: Base-Base interactions energy: -35.831 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.196 local terms energy: -63.654162 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -2.350 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -95.799873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.799873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.799873 (E_RNA) where: Base-Base interactions energy: -38.628 where: short stacking energy: -30.985 Base-Backbone interact. energy: -0.110 local terms energy: -57.061323 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -5.532 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -90.517628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.517628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.517628 (E_RNA) where: Base-Base interactions energy: -30.235 where: short stacking energy: -30.235 Base-Backbone interact. energy: -0.526 local terms energy: -59.756608 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -91.841960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.841960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.841960 (E_RNA) where: Base-Base interactions energy: -38.847 where: short stacking energy: -21.522 Base-Backbone interact. energy: -0.583 local terms energy: -52.412825 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -11.251 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -76.229524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.229524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.229524 (E_RNA) where: Base-Base interactions energy: -24.169 where: short stacking energy: -23.746 Base-Backbone interact. energy: -1.302 local terms energy: -50.758184 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -0.543 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -221.217822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.217822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.217822 (E_RNA) where: Base-Base interactions energy: -142.928 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.003 local terms energy: -78.286921 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -225.255622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.255622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.255622 (E_RNA) where: Base-Base interactions energy: -140.675 where: short stacking energy: -68.786 Base-Backbone interact. energy: -0.327 local terms energy: -84.254369 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -224.104068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.104068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.104068 (E_RNA) where: Base-Base interactions energy: -143.977 where: short stacking energy: -61.105 Base-Backbone interact. energy: -0.152 local terms energy: -79.975447 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -121.520346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.520346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.520346 (E_RNA) where: Base-Base interactions energy: -51.922 where: short stacking energy: -49.452 Base-Backbone interact. energy: -0.129 local terms energy: -69.469961 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -124.402600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.402600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.402600 (E_RNA) where: Base-Base interactions energy: -56.124 where: short stacking energy: -39.238 Base-Backbone interact. energy: -1.021 local terms energy: -67.257776 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -7.770 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -101.951049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.951049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.951049 (E_RNA) where: Base-Base interactions energy: -43.224 where: short stacking energy: -30.521 Base-Backbone interact. energy: 0.124 local terms energy: -58.851766 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -147.195773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.195773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.195773 (E_RNA) where: Base-Base interactions energy: -78.026 where: short stacking energy: -35.375 Base-Backbone interact. energy: 0.897 local terms energy: -70.066437 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -89.407690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.407690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.407690 (E_RNA) where: Base-Base interactions energy: -31.977 where: short stacking energy: -24.560 Base-Backbone interact. energy: -0.216 local terms energy: -57.215412 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -98.870371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.870371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.870371 (E_RNA) where: Base-Base interactions energy: -43.910 where: short stacking energy: -28.866 Base-Backbone interact. energy: -0.176 local terms energy: -54.784057 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -80.160902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.160902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.160902 (E_RNA) where: Base-Base interactions energy: -32.146 where: short stacking energy: -14.217 Base-Backbone interact. energy: -0.478 local terms energy: -47.535969 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -9.341 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -230.609653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.609653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.609653 (E_RNA) where: Base-Base interactions energy: -140.699 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.069 local terms energy: -89.841461 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -233.690571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.690571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.690571 (E_RNA) where: Base-Base interactions energy: -151.262 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.920 local terms energy: -81.507990 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -211.483449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.483449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.483449 (E_RNA) where: Base-Base interactions energy: -135.161 where: short stacking energy: -52.041 Base-Backbone interact. energy: -0.601 local terms energy: -75.720620 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -143.838618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.838618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.838618 (E_RNA) where: Base-Base interactions energy: -58.615 where: short stacking energy: -47.856 Base-Backbone interact. energy: -1.155 local terms energy: -84.068364 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -12.510 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -112.633087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.633087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.633087 (E_RNA) where: Base-Base interactions energy: -39.993 where: short stacking energy: -36.306 Base-Backbone interact. energy: -0.207 local terms energy: -72.432098 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -149.290262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.290262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.290262 (E_RNA) where: Base-Base interactions energy: -85.780 where: short stacking energy: -46.574 Base-Backbone interact. energy: 0.118 local terms energy: -63.627957 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -3.044 tors. eta vs tors. theta energy: -12.644 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: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -91.764623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.764623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.764623 (E_RNA) where: Base-Base interactions energy: -35.239 where: short stacking energy: -28.623 Base-Backbone interact. energy: -0.499 local terms energy: -56.027403 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -10.076 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -103.263852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.263852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.263852 (E_RNA) where: Base-Base interactions energy: -53.557 where: short stacking energy: -21.564 Base-Backbone interact. energy: -1.323 local terms energy: -48.383626 where: bonds (distance) C4'-P energy: -3.921 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -90.305502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.305502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.305502 (E_RNA) where: Base-Base interactions energy: -31.152 where: short stacking energy: -30.496 Base-Backbone interact. energy: -0.246 local terms energy: -58.907988 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -95.237399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.237399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.237399 (E_RNA) where: Base-Base interactions energy: -27.024 where: short stacking energy: -27.024 Base-Backbone interact. energy: -0.930 local terms energy: -67.282736 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -6.912 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -234.349138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.349138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.349138 (E_RNA) where: Base-Base interactions energy: -151.295 where: short stacking energy: -63.601 Base-Backbone interact. energy: -0.135 local terms energy: -82.919338 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -18.074 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -213.840601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.840601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.840601 (E_RNA) where: Base-Base interactions energy: -128.610 where: short stacking energy: -60.187 Base-Backbone interact. energy: -1.345 local terms energy: -83.885488 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -20.314 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: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -222.469740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.469740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.469740 (E_RNA) where: Base-Base interactions energy: -133.415 where: short stacking energy: -59.243 Base-Backbone interact. energy: -0.110 local terms energy: -88.944213 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -164.307294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.307294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.307294 (E_RNA) where: Base-Base interactions energy: -84.625 where: short stacking energy: -50.435 Base-Backbone interact. energy: -0.068 local terms energy: -79.614766 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -170.027691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.027691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.027691 (E_RNA) where: Base-Base interactions energy: -94.709 where: short stacking energy: -47.870 Base-Backbone interact. energy: -0.022 local terms energy: -75.297033 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -11.606 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -108.783207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.783207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.783207 (E_RNA) where: Base-Base interactions energy: -39.813 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.097 local terms energy: -68.872927 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -11.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -105.826228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.826228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.826228 (E_RNA) where: Base-Base interactions energy: -41.926 where: short stacking energy: -32.214 Base-Backbone interact. energy: -2.576 local terms energy: -61.323993 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -97.227630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.227630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.227630 (E_RNA) where: Base-Base interactions energy: -39.552 where: short stacking energy: -29.610 Base-Backbone interact. energy: 0.098 local terms energy: -57.773460 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -103.351128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.351128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.351128 (E_RNA) where: Base-Base interactions energy: -37.348 where: short stacking energy: -37.348 Base-Backbone interact. energy: -0.115 local terms energy: -65.888783 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -82.081174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.081174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.081174 (E_RNA) where: Base-Base interactions energy: -20.998 where: short stacking energy: -16.024 Base-Backbone interact. energy: -0.284 local terms energy: -60.799095 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -237.843037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.843037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.843037 (E_RNA) where: Base-Base interactions energy: -158.861 where: short stacking energy: -60.866 Base-Backbone interact. energy: -0.246 local terms energy: -78.735966 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -15.589 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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -216.857770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.857770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.857770 (E_RNA) where: Base-Base interactions energy: -129.415 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.054 local terms energy: -87.388973 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -23.188 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -227.617152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.617152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.617152 (E_RNA) where: Base-Base interactions energy: -140.345 where: short stacking energy: -69.037 Base-Backbone interact. energy: 0.061 local terms energy: -87.332525 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -171.074741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.074741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.074741 (E_RNA) where: Base-Base interactions energy: -93.105 where: short stacking energy: -52.017 Base-Backbone interact. energy: 0.217 local terms energy: -78.186683 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -160.259030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.259030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.259030 (E_RNA) where: Base-Base interactions energy: -80.753 where: short stacking energy: -49.149 Base-Backbone interact. energy: -0.616 local terms energy: -78.890644 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -105.510630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.510630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.510630 (E_RNA) where: Base-Base interactions energy: -38.517 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.151 local terms energy: -66.842608 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -90.532217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.532217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.532217 (E_RNA) where: Base-Base interactions energy: -26.607 where: short stacking energy: -18.743 Base-Backbone interact. energy: -0.112 local terms energy: -63.813607 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -98.885419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.885419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.885419 (E_RNA) where: Base-Base interactions energy: -38.892 where: short stacking energy: -38.892 Base-Backbone interact. energy: -0.487 local terms energy: -59.506535 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -90.169923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.169923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.169923 (E_RNA) where: Base-Base interactions energy: -36.548 where: short stacking energy: -35.220 Base-Backbone interact. energy: -0.051 local terms energy: -53.570163 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -8.373 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -3.316 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: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -84.021688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.021688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.021688 (E_RNA) where: Base-Base interactions energy: -32.141 where: short stacking energy: -26.994 Base-Backbone interact. energy: -1.183 local terms energy: -50.697845 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: 3.241 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: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -236.447488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.447488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.447488 (E_RNA) where: Base-Base interactions energy: -157.809 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.134 local terms energy: -78.504450 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -218.023934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.023934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.023934 (E_RNA) where: Base-Base interactions energy: -139.113 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.263 local terms energy: -78.647998 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -5.086 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -218.536264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.536264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.536264 (E_RNA) where: Base-Base interactions energy: -139.628 where: short stacking energy: -62.031 Base-Backbone interact. energy: 0.698 local terms energy: -79.606352 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -20.422 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: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -161.462355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.462355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.462355 (E_RNA) where: Base-Base interactions energy: -98.095 where: short stacking energy: -44.630 Base-Backbone interact. energy: -0.581 local terms energy: -62.786369 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -7.736 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -154.926442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.926442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.926442 (E_RNA) where: Base-Base interactions energy: -80.428 where: short stacking energy: -47.937 Base-Backbone interact. energy: 0.034 local terms energy: -74.532558 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -13.448 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -119.490386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.490386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.490386 (E_RNA) where: Base-Base interactions energy: -50.464 where: short stacking energy: -33.814 Base-Backbone interact. energy: -1.168 local terms energy: -67.859089 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -99.493116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.493116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.493116 (E_RNA) where: Base-Base interactions energy: -46.720 where: short stacking energy: -22.662 Base-Backbone interact. energy: 0.041 local terms energy: -52.813868 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -8.231 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -88.477504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.477504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.477504 (E_RNA) where: Base-Base interactions energy: -33.433 where: short stacking energy: -29.079 Base-Backbone interact. energy: -0.452 local terms energy: -54.592896 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: 1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -91.194703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.194703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.194703 (E_RNA) where: Base-Base interactions energy: -36.742 where: short stacking energy: -26.438 Base-Backbone interact. energy: -0.123 local terms energy: -54.329754 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -75.676801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.676801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.676801 (E_RNA) where: Base-Base interactions energy: -26.906 where: short stacking energy: -19.109 Base-Backbone interact. energy: -0.263 local terms energy: -48.507811 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -244.185964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.185964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.185964 (E_RNA) where: Base-Base interactions energy: -163.513 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.925 local terms energy: -79.748699 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -11.272 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -221.953558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.953558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.953558 (E_RNA) where: Base-Base interactions energy: -144.393 where: short stacking energy: -56.760 Base-Backbone interact. energy: -0.966 local terms energy: -76.595121 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -199.542350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.542350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.542350 (E_RNA) where: Base-Base interactions energy: -114.853 where: short stacking energy: -62.427 Base-Backbone interact. energy: -0.616 local terms energy: -84.073804 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -18.437 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: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -201.844822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.844822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.844822 (E_RNA) where: Base-Base interactions energy: -117.697 where: short stacking energy: -51.684 Base-Backbone interact. energy: -0.052 local terms energy: -84.095948 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -167.216438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.216438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.216438 (E_RNA) where: Base-Base interactions energy: -89.436 where: short stacking energy: -53.787 Base-Backbone interact. energy: -0.411 local terms energy: -77.368956 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -119.801301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.801301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.801301 (E_RNA) where: Base-Base interactions energy: -58.686 where: short stacking energy: -25.071 Base-Backbone interact. energy: 0.828 local terms energy: -61.943092 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -98.999200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.999200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999200 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -34.041 Base-Backbone interact. energy: -0.128 local terms energy: -61.109724 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -94.612108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.612108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.612108 (E_RNA) where: Base-Base interactions energy: -43.555 where: short stacking energy: -34.096 Base-Backbone interact. energy: 2.429 local terms energy: -53.485613 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -6.190 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: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -92.961588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.961588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.961588 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -21.261 Base-Backbone interact. energy: -0.173 local terms energy: -57.595756 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -87.933764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.933764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.933764 (E_RNA) where: Base-Base interactions energy: -25.670 where: short stacking energy: -21.051 Base-Backbone interact. energy: -1.379 local terms energy: -60.884363 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -8.072 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -227.795837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.795837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.795837 (E_RNA) where: Base-Base interactions energy: -138.331 where: short stacking energy: -73.353 Base-Backbone interact. energy: -0.053 local terms energy: -89.412303 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -239.197379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.197379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.197379 (E_RNA) where: Base-Base interactions energy: -159.465 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.105 local terms energy: -79.627974 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -11.893 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: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -229.761853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.761853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.761853 (E_RNA) where: Base-Base interactions energy: -144.223 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.341 local terms energy: -85.197928 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -13.365 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: 14 Temperature: 1.050000 Total energy: -217.672206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.672206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.672206 (E_RNA) where: Base-Base interactions energy: -137.395 where: short stacking energy: -65.633 Base-Backbone interact. energy: 0.223 local terms energy: -80.500212 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -20.764 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: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -172.906085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.906085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.906085 (E_RNA) where: Base-Base interactions energy: -96.119 where: short stacking energy: -46.916 Base-Backbone interact. energy: -0.120 local terms energy: -76.667427 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -12.794 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -105.215592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.215592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215592 (E_RNA) where: Base-Base interactions energy: -38.179 where: short stacking energy: -38.179 Base-Backbone interact. energy: -0.142 local terms energy: -66.894864 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -99.498887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.498887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.498887 (E_RNA) where: Base-Base interactions energy: -38.044 where: short stacking energy: -31.604 Base-Backbone interact. energy: 0.099 local terms energy: -61.554041 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -94.310962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.310962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.310962 (E_RNA) where: Base-Base interactions energy: -34.433 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.145 local terms energy: -59.733171 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -80.690478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.690478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.690478 (E_RNA) where: Base-Base interactions energy: -37.159 where: short stacking energy: -37.159 Base-Backbone interact. energy: -0.544 local terms energy: -42.987714 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -88.155528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.155528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.155528 (E_RNA) where: Base-Base interactions energy: -40.281 where: short stacking energy: -32.336 Base-Backbone interact. energy: -0.134 local terms energy: -47.740341 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -2.041 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: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -235.563115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.563115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.563115 (E_RNA) where: Base-Base interactions energy: -147.978 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.088 local terms energy: -87.496968 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -227.549589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.549589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.549589 (E_RNA) where: Base-Base interactions energy: -155.557 where: short stacking energy: -60.884 Base-Backbone interact. energy: 0.011 local terms energy: -72.003191 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -225.990470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.990470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.990470 (E_RNA) where: Base-Base interactions energy: -151.836 where: short stacking energy: -60.120 Base-Backbone interact. energy: -0.114 local terms energy: -74.040465 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -15.595 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: 15 Temperature: 1.050000 Total energy: -209.008702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.008702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.008702 (E_RNA) where: Base-Base interactions energy: -120.426 where: short stacking energy: -58.304 Base-Backbone interact. energy: -0.335 local terms energy: -88.247765 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -21.736 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -152.680790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.680790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.680790 (E_RNA) where: Base-Base interactions energy: -84.504 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.167 local terms energy: -68.009099 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -175.563364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.563364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.563364 (E_RNA) where: Base-Base interactions energy: -100.242 where: short stacking energy: -48.996 Base-Backbone interact. energy: -0.785 local terms energy: -74.535921 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -90.813705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.813705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.813705 (E_RNA) where: Base-Base interactions energy: -34.199 where: short stacking energy: -34.199 Base-Backbone interact. energy: -0.192 local terms energy: -56.422348 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -95.467045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.467045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.467045 (E_RNA) where: Base-Base interactions energy: -39.783 where: short stacking energy: -39.783 Base-Backbone interact. energy: -0.274 local terms energy: -55.410544 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -91.436255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.436255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.436255 (E_RNA) where: Base-Base interactions energy: -40.376 where: short stacking energy: -25.940 Base-Backbone interact. energy: -0.753 local terms energy: -50.307667 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -77.107185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.107185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.107185 (E_RNA) where: Base-Base interactions energy: -23.224 where: short stacking energy: -22.569 Base-Backbone interact. energy: -0.454 local terms energy: -53.428973 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -225.170379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.170379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.170379 (E_RNA) where: Base-Base interactions energy: -135.690 where: short stacking energy: -75.437 Base-Backbone interact. energy: -0.001 local terms energy: -89.478911 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -229.585040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.585040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.585040 (E_RNA) where: Base-Base interactions energy: -143.654 where: short stacking energy: -60.823 Base-Backbone interact. energy: 1.363 local terms energy: -87.294251 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -10.953 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -235.613606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.613606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.613606 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -60.968 Base-Backbone interact. energy: -0.964 local terms energy: -73.317687 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -208.082739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.082739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.082739 (E_RNA) where: Base-Base interactions energy: -130.013 where: short stacking energy: -69.344 Base-Backbone interact. energy: -0.580 local terms energy: -77.489864 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -155.118025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.118025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.118025 (E_RNA) where: Base-Base interactions energy: -82.408 where: short stacking energy: -39.728 Base-Backbone interact. energy: -0.230 local terms energy: -72.480035 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -10.792 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -15.782 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -151.076835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.076835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.076835 (E_RNA) where: Base-Base interactions energy: -78.886 where: short stacking energy: -39.542 Base-Backbone interact. energy: -0.283 local terms energy: -71.907581 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -92.383321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.383321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.383321 (E_RNA) where: Base-Base interactions energy: -26.107 where: short stacking energy: -18.866 Base-Backbone interact. energy: -0.314 local terms energy: -65.961592 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -90.037032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.037032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.037032 (E_RNA) where: Base-Base interactions energy: -41.975 where: short stacking energy: -33.918 Base-Backbone interact. energy: -0.017 local terms energy: -48.044890 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -98.888723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.888723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.888723 (E_RNA) where: Base-Base interactions energy: -39.038 where: short stacking energy: -35.468 Base-Backbone interact. energy: -1.287 local terms energy: -58.563534 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -107.758439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.758439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.758439 (E_RNA) where: Base-Base interactions energy: -41.711 where: short stacking energy: -24.994 Base-Backbone interact. energy: -0.786 local terms energy: -65.261295 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -223.153211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.153211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.153211 (E_RNA) where: Base-Base interactions energy: -138.924 where: short stacking energy: -70.928 Base-Backbone interact. energy: -0.187 local terms energy: -84.042480 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -18.485 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -230.337203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.337203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.337203 (E_RNA) where: Base-Base interactions energy: -149.172 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.099 local terms energy: -81.066936 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -243.181952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.181952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.181952 (E_RNA) where: Base-Base interactions energy: -156.571 where: short stacking energy: -67.220 Base-Backbone interact. energy: -0.273 local terms energy: -86.337577 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -218.777215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.777215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.777215 (E_RNA) where: Base-Base interactions energy: -143.477 where: short stacking energy: -64.631 Base-Backbone interact. energy: -0.118 local terms energy: -75.182075 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -9.925 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: 17 Temperature: 1.100000 Total energy: -169.681396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.681396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.681396 (E_RNA) where: Base-Base interactions energy: -94.469 where: short stacking energy: -37.678 Base-Backbone interact. energy: -0.225 local terms energy: -74.987508 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -150.805478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.805478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.805478 (E_RNA) where: Base-Base interactions energy: -91.942 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.286 local terms energy: -58.577894 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -101.888566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.888566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.888566 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.643 local terms energy: -52.499488 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -8.148 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -6.124 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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -103.740234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.740234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.740234 (E_RNA) where: Base-Base interactions energy: -39.039 where: short stacking energy: -37.711 Base-Backbone interact. energy: 1.189 local terms energy: -65.889906 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: 0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -90.339334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.339334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.339334 (E_RNA) where: Base-Base interactions energy: -30.120 where: short stacking energy: -30.339 Base-Backbone interact. energy: -0.291 local terms energy: -59.928190 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -82.822491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.822491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.822491 (E_RNA) where: Base-Base interactions energy: -34.316 where: short stacking energy: -16.849 Base-Backbone interact. energy: -0.841 local terms energy: -47.664655 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: 5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -243.652753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.652753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.652753 (E_RNA) where: Base-Base interactions energy: -159.153 where: short stacking energy: -68.748 Base-Backbone interact. energy: -0.045 local terms energy: -84.454297 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -223.490340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.490340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.490340 (E_RNA) where: Base-Base interactions energy: -141.870 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.039 local terms energy: -81.581380 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -10.113 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -234.695827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.695827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.695827 (E_RNA) where: Base-Base interactions energy: -151.579 where: short stacking energy: -73.277 Base-Backbone interact. energy: -1.193 local terms energy: -81.923885 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -203.621805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.621805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.621805 (E_RNA) where: Base-Base interactions energy: -128.757 where: short stacking energy: -53.790 Base-Backbone interact. energy: 0.661 local terms energy: -75.526718 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -167.781557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.781557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.781557 (E_RNA) where: Base-Base interactions energy: -106.514 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.118 local terms energy: -61.149022 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -164.603757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.603757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.603757 (E_RNA) where: Base-Base interactions energy: -93.128 where: short stacking energy: -49.692 Base-Backbone interact. energy: -0.074 local terms energy: -71.401168 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -91.455552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.455552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.455552 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -23.092 Base-Backbone interact. energy: -0.600 local terms energy: -56.860706 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -102.354345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.354345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.354345 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -22.862 Base-Backbone interact. energy: 0.210 local terms energy: -58.103011 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -95.672243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.672243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.672243 (E_RNA) where: Base-Base interactions energy: -36.601 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.089 local terms energy: -58.982308 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -83.467726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.467726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.467726 (E_RNA) where: Base-Base interactions energy: -34.469 where: short stacking energy: -16.974 Base-Backbone interact. energy: -1.064 local terms energy: -47.934774 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -238.057535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.057535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.057535 (E_RNA) where: Base-Base interactions energy: -150.785 where: short stacking energy: -62.654 Base-Backbone interact. energy: -1.200 local terms energy: -86.072798 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -20.003 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -233.767261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.767261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.767261 (E_RNA) where: Base-Base interactions energy: -145.426 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.092 local terms energy: -88.249227 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -215.074717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.074717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.074717 (E_RNA) where: Base-Base interactions energy: -134.017 where: short stacking energy: -71.249 Base-Backbone interact. energy: 1.668 local terms energy: -82.725123 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -204.589962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.589962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.589962 (E_RNA) where: Base-Base interactions energy: -123.520 where: short stacking energy: -52.647 Base-Backbone interact. energy: -0.081 local terms energy: -80.988592 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -190.789077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.789077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.789077 (E_RNA) where: Base-Base interactions energy: -117.455 where: short stacking energy: -58.116 Base-Backbone interact. energy: -0.357 local terms energy: -72.976650 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -150.203938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.203938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.203938 (E_RNA) where: Base-Base interactions energy: -82.442 where: short stacking energy: -48.789 Base-Backbone interact. energy: -0.051 local terms energy: -67.711121 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -11.037 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: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -102.897307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.897307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.897307 (E_RNA) where: Base-Base interactions energy: -35.500 where: short stacking energy: -25.104 Base-Backbone interact. energy: -0.215 local terms energy: -67.182302 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -101.528781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.528781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.528781 (E_RNA) where: Base-Base interactions energy: -30.651 where: short stacking energy: -30.651 Base-Backbone interact. energy: -0.261 local terms energy: -70.616316 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -15.179 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: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -88.205409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.205409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.205409 (E_RNA) where: Base-Base interactions energy: -48.532 where: short stacking energy: -15.216 Base-Backbone interact. energy: -0.705 local terms energy: -38.968645 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -86.826563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.826563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.826563 (E_RNA) where: Base-Base interactions energy: -32.102 where: short stacking energy: -21.326 Base-Backbone interact. energy: -0.484 local terms energy: -54.240818 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -3.161 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -248.917535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.917535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.917535 (E_RNA) where: Base-Base interactions energy: -161.789 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.316 local terms energy: -86.812063 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -232.199381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.199381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.199381 (E_RNA) where: Base-Base interactions energy: -160.132 where: short stacking energy: -58.026 Base-Backbone interact. energy: -0.508 local terms energy: -71.559251 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -13.503 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -202.434557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.434557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.434557 (E_RNA) where: Base-Base interactions energy: -124.266 where: short stacking energy: -54.968 Base-Backbone interact. energy: -0.223 local terms energy: -77.945887 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -13.377 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -211.806662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.806662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.806662 (E_RNA) where: Base-Base interactions energy: -125.298 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.088 local terms energy: -86.420410 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -152.559257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.559257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.559257 (E_RNA) where: Base-Base interactions energy: -84.739 where: short stacking energy: -49.510 Base-Backbone interact. energy: -0.367 local terms energy: -67.452415 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -169.246273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.246273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.246273 (E_RNA) where: Base-Base interactions energy: -95.044 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.821 local terms energy: -73.381759 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -99.481730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.481730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.481730 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -32.895 Base-Backbone interact. energy: -0.445 local terms energy: -58.410648 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.056 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -88.676942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.676942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.676942 (E_RNA) where: Base-Base interactions energy: -30.367 where: short stacking energy: -28.805 Base-Backbone interact. energy: 0.283 local terms energy: -58.592902 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -13.565 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -91.992359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.992359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.992359 (E_RNA) where: Base-Base interactions energy: -27.444 where: short stacking energy: -25.464 Base-Backbone interact. energy: 0.615 local terms energy: -65.164074 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -92.374055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.374055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.374055 (E_RNA) where: Base-Base interactions energy: -42.191 where: short stacking energy: -42.120 Base-Backbone interact. energy: -0.242 local terms energy: -49.940967 where: bonds (distance) C4'-P energy: -3.053 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -250.018602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.018602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.018602 (E_RNA) where: Base-Base interactions energy: -160.147 where: short stacking energy: -70.154 Base-Backbone interact. energy: -0.001 local terms energy: -89.870203 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -234.044576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.044576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.044576 (E_RNA) where: Base-Base interactions energy: -152.762 where: short stacking energy: -63.499 Base-Backbone interact. energy: -1.168 local terms energy: -80.114451 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -201.394659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.394659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.394659 (E_RNA) where: Base-Base interactions energy: -126.605 where: short stacking energy: -58.889 Base-Backbone interact. energy: 0.411 local terms energy: -75.200867 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -15.646 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -200.734941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.734941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.734941 (E_RNA) where: Base-Base interactions energy: -123.089 where: short stacking energy: -61.759 Base-Backbone interact. energy: -1.072 local terms energy: -76.573565 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -159.304331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.304331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.304331 (E_RNA) where: Base-Base interactions energy: -90.138 where: short stacking energy: -45.631 Base-Backbone interact. energy: -0.015 local terms energy: -69.150809 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -142.605651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.605651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.605651 (E_RNA) where: Base-Base interactions energy: -76.510 where: short stacking energy: -29.595 Base-Backbone interact. energy: -0.656 local terms energy: -65.439635 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -99.426840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.426840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.426840 (E_RNA) where: Base-Base interactions energy: -35.200 where: short stacking energy: -31.306 Base-Backbone interact. energy: 2.034 local terms energy: -66.261520 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -95.529731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.529731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.529731 (E_RNA) where: Base-Base interactions energy: -33.212 where: short stacking energy: -33.412 Base-Backbone interact. energy: 0.883 local terms energy: -63.200702 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -9.857 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -89.982982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.982982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.982982 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -19.525 Base-Backbone interact. energy: -0.232 local terms energy: -50.974348 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -3.645 tors. eta vs tors. theta energy: 3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -82.561328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.561328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.561328 (E_RNA) where: Base-Base interactions energy: -25.011 where: short stacking energy: -23.540 Base-Backbone interact. energy: 0.533 local terms energy: -58.082874 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -247.671570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.671570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.671570 (E_RNA) where: Base-Base interactions energy: -166.247 where: short stacking energy: -69.135 Base-Backbone interact. energy: -0.218 local terms energy: -81.207215 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -16.261 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: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -239.900385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.900385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.900385 (E_RNA) where: Base-Base interactions energy: -160.953 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.116 local terms energy: -78.831747 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -8.356 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -216.212327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.212327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.212327 (E_RNA) where: Base-Base interactions energy: -143.717 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.002 local terms energy: -72.493131 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -194.645426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.645426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.645426 (E_RNA) where: Base-Base interactions energy: -118.864 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.095 local terms energy: -75.686290 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -168.523386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.523386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.523386 (E_RNA) where: Base-Base interactions energy: -104.027 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.240 local terms energy: -64.256224 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -9.563 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: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -124.836718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.836718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.836718 (E_RNA) where: Base-Base interactions energy: -53.916 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.460 local terms energy: -70.460489 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -93.870205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.870205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.870205 (E_RNA) where: Base-Base interactions energy: -27.638 where: short stacking energy: -27.119 Base-Backbone interact. energy: 0.132 local terms energy: -66.363695 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -3.795 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: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -87.721827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.721827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.721827 (E_RNA) where: Base-Base interactions energy: -21.429 where: short stacking energy: -21.202 Base-Backbone interact. energy: -0.271 local terms energy: -66.022463 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: 1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -93.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.994127 (E_RNA) where: Base-Base interactions energy: -39.956 where: short stacking energy: -27.776 Base-Backbone interact. energy: -0.300 local terms energy: -53.738823 where: bonds (distance) C4'-P energy: -7.599 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -5.156 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: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -87.128652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.128652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.128652 (E_RNA) where: Base-Base interactions energy: -34.990 where: short stacking energy: -29.842 Base-Backbone interact. energy: -0.235 local terms energy: -51.903011 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -4.224 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: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -249.170506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.170506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.170506 (E_RNA) where: Base-Base interactions energy: -169.469 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.393 local terms energy: -79.308040 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -7.613 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -205.240460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.240460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.240460 (E_RNA) where: Base-Base interactions energy: -118.272 where: short stacking energy: -67.092 Base-Backbone interact. energy: -0.024 local terms energy: -86.944562 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -19.627 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -241.881775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.881775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.881775 (E_RNA) where: Base-Base interactions energy: -157.623 where: short stacking energy: -66.008 Base-Backbone interact. energy: -0.086 local terms energy: -84.173068 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -204.963485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.963485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.963485 (E_RNA) where: Base-Base interactions energy: -118.977 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.171 local terms energy: -85.815681 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -20.763 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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -170.973745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.973745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.973745 (E_RNA) where: Base-Base interactions energy: -100.335 where: short stacking energy: -53.480 Base-Backbone interact. energy: 0.861 local terms energy: -71.499990 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -11.041 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -115.307561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.307561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.307561 (E_RNA) where: Base-Base interactions energy: -46.558 where: short stacking energy: -34.615 Base-Backbone interact. energy: -1.116 local terms energy: -67.634229 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -95.668905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.668905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.668905 (E_RNA) where: Base-Base interactions energy: -36.458 where: short stacking energy: -32.913 Base-Backbone interact. energy: -0.146 local terms energy: -59.065327 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -90.456056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.456056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.456056 (E_RNA) where: Base-Base interactions energy: -28.972 where: short stacking energy: -26.064 Base-Backbone interact. energy: -0.736 local terms energy: -60.747328 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -95.118418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.118418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.118418 (E_RNA) where: Base-Base interactions energy: -31.637 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.018 local terms energy: -63.463446 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -83.488809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.488809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.488809 (E_RNA) where: Base-Base interactions energy: -27.804 where: short stacking energy: -27.641 Base-Backbone interact. energy: -0.006 local terms energy: -55.678841 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -238.930768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.930768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.930768 (E_RNA) where: Base-Base interactions energy: -160.130 where: short stacking energy: -72.824 Base-Backbone interact. energy: -0.017 local terms energy: -78.783593 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -211.158363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.158363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.158363 (E_RNA) where: Base-Base interactions energy: -126.223 where: short stacking energy: -57.628 Base-Backbone interact. energy: 0.254 local terms energy: -85.188948 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -216.863812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.863812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.863812 (E_RNA) where: Base-Base interactions energy: -133.822 where: short stacking energy: -75.446 Base-Backbone interact. energy: 1.879 local terms energy: -84.920887 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -236.585128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.585128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.585128 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -64.243 Base-Backbone interact. energy: -0.951 local terms energy: -83.232842 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -17.892 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: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -157.421890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.421890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.421890 (E_RNA) where: Base-Base interactions energy: -87.057 where: short stacking energy: -43.277 Base-Backbone interact. energy: -0.185 local terms energy: -70.179793 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -140.782501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.782501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.782501 (E_RNA) where: Base-Base interactions energy: -74.170 where: short stacking energy: -36.123 Base-Backbone interact. energy: -2.563 local terms energy: -64.049604 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -6.283 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -126.086661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.086661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.086661 (E_RNA) where: Base-Base interactions energy: -45.368 where: short stacking energy: -42.327 Base-Backbone interact. energy: -0.466 local terms energy: -80.252213 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -8.764 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -92.729302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.729302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.729302 (E_RNA) where: Base-Base interactions energy: -31.987 where: short stacking energy: -20.449 Base-Backbone interact. energy: -0.271 local terms energy: -60.470888 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -98.238130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.238130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.238130 (E_RNA) where: Base-Base interactions energy: -37.378 where: short stacking energy: -16.823 Base-Backbone interact. energy: -0.240 local terms energy: -60.620233 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -86.747032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.747032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.747032 (E_RNA) where: Base-Base interactions energy: -31.458 where: short stacking energy: -31.295 Base-Backbone interact. energy: 0.037 local terms energy: -55.325674 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -3.799 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -251.801590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.801590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.801590 (E_RNA) where: Base-Base interactions energy: -175.578 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.015 local terms energy: -76.209035 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -11.528 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -215.163851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.163851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.163851 (E_RNA) where: Base-Base interactions energy: -135.631 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.752 local terms energy: -78.781155 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -18.843 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -206.585119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.585119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.585119 (E_RNA) where: Base-Base interactions energy: -128.456 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.443 local terms energy: -77.686082 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -16.075 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -212.394583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.394583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.394583 (E_RNA) where: Base-Base interactions energy: -139.488 where: short stacking energy: -48.709 Base-Backbone interact. energy: -0.609 local terms energy: -72.296857 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -158.949470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.949470 (E_RNA) where: Base-Base interactions energy: -94.838 where: short stacking energy: -39.536 Base-Backbone interact. energy: -0.020 local terms energy: -64.091518 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -143.212416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.212416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.212416 (E_RNA) where: Base-Base interactions energy: -75.143 where: short stacking energy: -32.725 Base-Backbone interact. energy: -0.099 local terms energy: -67.970462 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -99.455649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.455649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.455649 (E_RNA) where: Base-Base interactions energy: -43.972 where: short stacking energy: -25.783 Base-Backbone interact. energy: -0.357 local terms energy: -55.126844 where: bonds (distance) C4'-P energy: -8.561 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -3.275 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: 25 Temperature: 1.250000 Total energy: -91.272759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.272759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272759 (E_RNA) where: Base-Base interactions energy: -37.902 where: short stacking energy: -34.557 Base-Backbone interact. energy: 1.578 local terms energy: -54.948045 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -97.137773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.137773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.137773 (E_RNA) where: Base-Base interactions energy: -37.924 where: short stacking energy: -29.186 Base-Backbone interact. energy: -0.238 local terms energy: -58.975558 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -89.202585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.202585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.202585 (E_RNA) where: Base-Base interactions energy: -34.613 where: short stacking energy: -21.018 Base-Backbone interact. energy: -0.486 local terms energy: -54.102757 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -8.060 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -249.547608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.547608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.547608 (E_RNA) where: Base-Base interactions energy: -164.717 where: short stacking energy: -69.348 Base-Backbone interact. energy: -1.579 local terms energy: -83.251899 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -226.637170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.637170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.637170 (E_RNA) where: Base-Base interactions energy: -143.280 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.040 local terms energy: -83.317399 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -19.507 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: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -235.649853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.649853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.649853 (E_RNA) where: Base-Base interactions energy: -153.226 where: short stacking energy: -61.622 Base-Backbone interact. energy: -0.299 local terms energy: -82.124687 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -199.291500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.291500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.291500 (E_RNA) where: Base-Base interactions energy: -126.201 where: short stacking energy: -63.995 Base-Backbone interact. energy: -0.227 local terms energy: -72.862908 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -175.338521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.338521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.338521 (E_RNA) where: Base-Base interactions energy: -98.929 where: short stacking energy: -47.161 Base-Backbone interact. energy: 0.524 local terms energy: -76.933751 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -143.959949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.959949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.959949 (E_RNA) where: Base-Base interactions energy: -73.313 where: short stacking energy: -40.413 Base-Backbone interact. energy: -0.411 local terms energy: -70.236009 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -92.375804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.375804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.375804 (E_RNA) where: Base-Base interactions energy: -45.519 where: short stacking energy: -22.535 Base-Backbone interact. energy: 0.335 local terms energy: -47.191247 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -93.584329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.584329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.584329 (E_RNA) where: Base-Base interactions energy: -29.372 where: short stacking energy: -29.372 Base-Backbone interact. energy: -0.178 local terms energy: -64.034475 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -89.445868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.445868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.445868 (E_RNA) where: Base-Base interactions energy: -35.956 where: short stacking energy: -28.076 Base-Backbone interact. energy: -0.051 local terms energy: -53.438001 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: 3.829 tors. eta vs tors. theta energy: -4.964 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -87.612984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.612984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.612984 (E_RNA) where: Base-Base interactions energy: -35.105 where: short stacking energy: -28.624 Base-Backbone interact. energy: -0.461 local terms energy: -52.047269 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -244.521795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.521795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.521795 (E_RNA) where: Base-Base interactions energy: -165.147 where: short stacking energy: -66.356 Base-Backbone interact. energy: -2.140 local terms energy: -77.234991 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -10.967 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -239.271324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.271324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.271324 (E_RNA) where: Base-Base interactions energy: -158.325 where: short stacking energy: -66.335 Base-Backbone interact. energy: -0.048 local terms energy: -80.898410 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -210.839905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.839905 (E_RNA) where: Base-Base interactions energy: -134.566 where: short stacking energy: -68.178 Base-Backbone interact. energy: 0.828 local terms energy: -77.102444 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -14.567 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -206.438431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.438431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.438431 (E_RNA) where: Base-Base interactions energy: -135.183 where: short stacking energy: -63.759 Base-Backbone interact. energy: -0.326 local terms energy: -70.929145 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -174.385994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.385994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.385994 (E_RNA) where: Base-Base interactions energy: -99.995 where: short stacking energy: -45.066 Base-Backbone interact. energy: -0.124 local terms energy: -74.267538 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -147.213408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.213408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.213408 (E_RNA) where: Base-Base interactions energy: -84.021 where: short stacking energy: -38.399 Base-Backbone interact. energy: -0.558 local terms energy: -62.634404 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -110.163638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.163638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.163638 (E_RNA) where: Base-Base interactions energy: -52.376 where: short stacking energy: -24.312 Base-Backbone interact. energy: 2.873 local terms energy: -60.661378 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -14.487 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -97.005083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.005083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.005083 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -30.499 Base-Backbone interact. energy: 0.911 local terms energy: -56.859474 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -6.751 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -80.164475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.164475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.164475 (E_RNA) where: Base-Base interactions energy: -22.604 where: short stacking energy: -21.566 Base-Backbone interact. energy: 4.931 local terms energy: -62.492168 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -87.653124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.653124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.653124 (E_RNA) where: Base-Base interactions energy: -33.652 where: short stacking energy: -25.231 Base-Backbone interact. energy: -0.895 local terms energy: -53.105822 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -2.942 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -244.481282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.481282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.481282 (E_RNA) where: Base-Base interactions energy: -158.467 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.083 local terms energy: -85.931890 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -10.396 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -249.658224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.658224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.658224 (E_RNA) where: Base-Base interactions energy: -167.308 where: short stacking energy: -64.518 Base-Backbone interact. energy: 0.219 local terms energy: -82.569024 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -198.608908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.608908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.608908 (E_RNA) where: Base-Base interactions energy: -111.738 where: short stacking energy: -49.361 Base-Backbone interact. energy: -0.178 local terms energy: -86.693060 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -15.535 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: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -216.881374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.881374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.881374 (E_RNA) where: Base-Base interactions energy: -129.389 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.026 local terms energy: -87.466918 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -152.749768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.749768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.749768 (E_RNA) where: Base-Base interactions energy: -97.857 where: short stacking energy: -44.786 Base-Backbone interact. energy: -0.372 local terms energy: -54.520612 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -167.271610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.271610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.271610 (E_RNA) where: Base-Base interactions energy: -95.418 where: short stacking energy: -45.818 Base-Backbone interact. energy: -0.372 local terms energy: -71.481498 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -97.067663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.067663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.067663 (E_RNA) where: Base-Base interactions energy: -33.124 where: short stacking energy: -31.661 Base-Backbone interact. energy: -0.220 local terms energy: -63.723832 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -140.337138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.337138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.337138 (E_RNA) where: Base-Base interactions energy: -73.534 where: short stacking energy: -30.995 Base-Backbone interact. energy: 0.338 local terms energy: -67.140668 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -95.091935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.091935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.091935 (E_RNA) where: Base-Base interactions energy: -31.033 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.990 local terms energy: -63.068939 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -88.566448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.566448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.566448 (E_RNA) where: Base-Base interactions energy: -33.029 where: short stacking energy: -21.480 Base-Backbone interact. energy: -0.268 local terms energy: -55.269228 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: 5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -242.712816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.712816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.712816 (E_RNA) where: Base-Base interactions energy: -154.756 where: short stacking energy: -60.935 Base-Backbone interact. energy: -0.010 local terms energy: -87.947070 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -12.875 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -237.585003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.585003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.585003 (E_RNA) where: Base-Base interactions energy: -144.801 where: short stacking energy: -59.480 Base-Backbone interact. energy: -1.822 local terms energy: -90.962102 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -211.974344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.974344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.974344 (E_RNA) where: Base-Base interactions energy: -120.040 where: short stacking energy: -60.390 Base-Backbone interact. energy: -0.090 local terms energy: -91.844570 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -209.596150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.596150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.596150 (E_RNA) where: Base-Base interactions energy: -130.763 where: short stacking energy: -56.654 Base-Backbone interact. energy: 0.010 local terms energy: -78.843252 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -152.861472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.861472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.861472 (E_RNA) where: Base-Base interactions energy: -77.887 where: short stacking energy: -40.899 Base-Backbone interact. energy: -0.325 local terms energy: -74.649606 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -167.530816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.530816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.530816 (E_RNA) where: Base-Base interactions energy: -98.152 where: short stacking energy: -46.873 Base-Backbone interact. energy: -2.154 local terms energy: -67.224818 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -116.271827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.271827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.271827 (E_RNA) where: Base-Base interactions energy: -44.645 where: short stacking energy: -44.088 Base-Backbone interact. energy: -0.138 local terms energy: -71.489395 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -96.397158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.397158 (E_RNA) where: Base-Base interactions energy: -40.336 where: short stacking energy: -37.396 Base-Backbone interact. energy: -0.249 local terms energy: -55.812664 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -133.633142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.633142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.633142 (E_RNA) where: Base-Base interactions energy: -79.037 where: short stacking energy: -34.218 Base-Backbone interact. energy: -0.184 local terms energy: -54.411532 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -83.327062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.327062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.327062 (E_RNA) where: Base-Base interactions energy: -29.340 where: short stacking energy: -24.773 Base-Backbone interact. energy: 0.069 local terms energy: -54.056326 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -6.474 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -265.467815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.467815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.467815 (E_RNA) where: Base-Base interactions energy: -168.127 where: short stacking energy: -65.956 Base-Backbone interact. energy: -1.027 local terms energy: -96.313803 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -236.100100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.100100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.100100 (E_RNA) where: Base-Base interactions energy: -154.328 where: short stacking energy: -63.063 Base-Backbone interact. energy: -0.221 local terms energy: -81.551183 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -22.930 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -215.604053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.604053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.604053 (E_RNA) where: Base-Base interactions energy: -130.816 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.154 local terms energy: -84.633187 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -195.529209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.529209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.529209 (E_RNA) where: Base-Base interactions energy: -115.681 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.931 local terms energy: -78.917425 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -15.066 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -183.040711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.040711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.040711 (E_RNA) where: Base-Base interactions energy: -106.551 where: short stacking energy: -56.514 Base-Backbone interact. energy: -0.299 local terms energy: -76.190736 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -164.061019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.061019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.061019 (E_RNA) where: Base-Base interactions energy: -94.100 where: short stacking energy: -33.199 Base-Backbone interact. energy: -0.212 local terms energy: -69.749458 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -10.023 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -114.772357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.772357 (E_RNA) where: Base-Base interactions energy: -57.067 where: short stacking energy: -32.051 Base-Backbone interact. energy: 0.236 local terms energy: -57.941687 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -107.339031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.339031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.339031 (E_RNA) where: Base-Base interactions energy: -42.583 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.370 local terms energy: -64.385637 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -98.675241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.675241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.675241 (E_RNA) where: Base-Base interactions energy: -38.480 where: short stacking energy: -33.193 Base-Backbone interact. energy: 1.459 local terms energy: -61.654531 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -129.752577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.752577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.752577 (E_RNA) where: Base-Base interactions energy: -76.790 where: short stacking energy: -22.766 Base-Backbone interact. energy: 0.001 local terms energy: -52.963007 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -7.977 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -259.413752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.413752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.413752 (E_RNA) where: Base-Base interactions energy: -170.264 where: short stacking energy: -62.801 Base-Backbone interact. energy: -0.066 local terms energy: -89.083908 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -242.702969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.702969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.702969 (E_RNA) where: Base-Base interactions energy: -155.799 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.045 local terms energy: -86.858761 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -220.965769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.965769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.965769 (E_RNA) where: Base-Base interactions energy: -139.358 where: short stacking energy: -61.656 Base-Backbone interact. energy: -0.428 local terms energy: -81.179791 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -14.945 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -213.699561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.699561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.699561 (E_RNA) where: Base-Base interactions energy: -126.653 where: short stacking energy: -70.514 Base-Backbone interact. energy: -0.035 local terms energy: -87.011265 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -168.189661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.189661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.189661 (E_RNA) where: Base-Base interactions energy: -96.113 where: short stacking energy: -44.224 Base-Backbone interact. energy: -0.803 local terms energy: -71.273496 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -155.080733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.080733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.080733 (E_RNA) where: Base-Base interactions energy: -86.135 where: short stacking energy: -35.252 Base-Backbone interact. energy: 1.353 local terms energy: -70.298355 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -102.049207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.049207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.049207 (E_RNA) where: Base-Base interactions energy: -42.417 where: short stacking energy: -24.476 Base-Backbone interact. energy: -0.257 local terms energy: -59.375186 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -83.925138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.925138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.925138 (E_RNA) where: Base-Base interactions energy: -25.027 where: short stacking energy: -25.027 Base-Backbone interact. energy: -0.124 local terms energy: -58.773984 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -94.699050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.699050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.699050 (E_RNA) where: Base-Base interactions energy: -45.308 where: short stacking energy: -27.082 Base-Backbone interact. energy: -0.556 local terms energy: -48.835448 where: bonds (distance) C4'-P energy: -10.049 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: 0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -84.417358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.417358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.417358 (E_RNA) where: Base-Base interactions energy: -36.940 where: short stacking energy: -36.940 Base-Backbone interact. energy: -0.113 local terms energy: -47.364599 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -258.661954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.661954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.661954 (E_RNA) where: Base-Base interactions energy: -173.034 where: short stacking energy: -62.703 Base-Backbone interact. energy: -0.047 local terms energy: -85.580697 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -241.574547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.574547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.574547 (E_RNA) where: Base-Base interactions energy: -157.353 where: short stacking energy: -63.472 Base-Backbone interact. energy: -0.073 local terms energy: -84.148341 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -217.530369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.530369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.530369 (E_RNA) where: Base-Base interactions energy: -134.670 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.072 local terms energy: -82.788207 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -185.925365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.925365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.925365 (E_RNA) where: Base-Base interactions energy: -105.546 where: short stacking energy: -54.290 Base-Backbone interact. energy: -0.136 local terms energy: -80.243572 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -158.852819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.852819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.852819 (E_RNA) where: Base-Base interactions energy: -89.397 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.046 local terms energy: -69.409801 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -9.385 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -180.247300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.247300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.247300 (E_RNA) where: Base-Base interactions energy: -103.116 where: short stacking energy: -53.432 Base-Backbone interact. energy: -0.007 local terms energy: -77.124465 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -120.343960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.343960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.343960 (E_RNA) where: Base-Base interactions energy: -72.484 where: short stacking energy: -26.219 Base-Backbone interact. energy: -0.366 local terms energy: -47.493842 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -2.426 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -100.542052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.542052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.542052 (E_RNA) where: Base-Base interactions energy: -44.905 where: short stacking energy: -30.865 Base-Backbone interact. energy: 0.208 local terms energy: -55.845271 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -91.454825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.454825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.454825 (E_RNA) where: Base-Base interactions energy: -46.683 where: short stacking energy: -23.051 Base-Backbone interact. energy: -0.325 local terms energy: -44.446780 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: 1.208 tors. eta vs tors. theta energy: 3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -87.631872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.631872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.631872 (E_RNA) where: Base-Base interactions energy: -39.090 where: short stacking energy: -17.504 Base-Backbone interact. energy: 0.521 local terms energy: -49.063022 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -5.816 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: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -256.036700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.036700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.036700 (E_RNA) where: Base-Base interactions energy: -171.371 where: short stacking energy: -60.328 Base-Backbone interact. energy: -0.154 local terms energy: -84.510811 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -236.168560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.168560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.168560 (E_RNA) where: Base-Base interactions energy: -159.416 where: short stacking energy: -63.589 Base-Backbone interact. energy: -0.134 local terms energy: -76.618773 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -15.909 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -223.407842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.407842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.407842 (E_RNA) where: Base-Base interactions energy: -152.727 where: short stacking energy: -61.475 Base-Backbone interact. energy: -0.312 local terms energy: -70.369537 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -7.405 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -193.265900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.265900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.265900 (E_RNA) where: Base-Base interactions energy: -115.314 where: short stacking energy: -55.994 Base-Backbone interact. energy: -0.471 local terms energy: -77.481259 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -189.923919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.923919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.923919 (E_RNA) where: Base-Base interactions energy: -118.735 where: short stacking energy: -47.739 Base-Backbone interact. energy: -1.663 local terms energy: -69.526129 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -169.357606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.357606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.357606 (E_RNA) where: Base-Base interactions energy: -87.506 where: short stacking energy: -42.223 Base-Backbone interact. energy: -0.389 local terms energy: -81.462211 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -12.539 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -99.218873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.218873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.218873 (E_RNA) where: Base-Base interactions energy: -31.760 where: short stacking energy: -20.909 Base-Backbone interact. energy: 0.809 local terms energy: -68.267801 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -109.792513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.792513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.792513 (E_RNA) where: Base-Base interactions energy: -48.726 where: short stacking energy: -31.889 Base-Backbone interact. energy: -0.338 local terms energy: -60.728621 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -8.098 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -82.287040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.287040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.287040 (E_RNA) where: Base-Base interactions energy: -21.222 where: short stacking energy: -21.036 Base-Backbone interact. energy: -0.167 local terms energy: -60.898055 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -86.990991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.990991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.990991 (E_RNA) where: Base-Base interactions energy: -31.927 where: short stacking energy: -23.376 Base-Backbone interact. energy: -0.440 local terms energy: -54.624126 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -227.711862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.711862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.711862 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -66.263 Base-Backbone interact. energy: 0.100 local terms energy: -87.647726 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -20.652 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -235.805948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.805948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.805948 (E_RNA) where: Base-Base interactions energy: -158.519 where: short stacking energy: -63.206 Base-Backbone interact. energy: -0.200 local terms energy: -77.086127 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -10.611 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: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -224.254791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.254791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.254791 (E_RNA) where: Base-Base interactions energy: -144.575 where: short stacking energy: -77.480 Base-Backbone interact. energy: -0.012 local terms energy: -79.667524 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -12.641 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -195.438845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.438845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.438845 (E_RNA) where: Base-Base interactions energy: -114.650 where: short stacking energy: -53.015 Base-Backbone interact. energy: -0.491 local terms energy: -80.297744 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -13.150 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -213.452592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.452592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.452592 (E_RNA) where: Base-Base interactions energy: -134.081 where: short stacking energy: -56.589 Base-Backbone interact. energy: -0.781 local terms energy: -78.591171 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -159.488354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.488354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.488354 (E_RNA) where: Base-Base interactions energy: -95.172 where: short stacking energy: -54.584 Base-Backbone interact. energy: 1.073 local terms energy: -65.388633 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -96.306604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.306604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.306604 (E_RNA) where: Base-Base interactions energy: -37.269 where: short stacking energy: -32.004 Base-Backbone interact. energy: -0.157 local terms energy: -58.881227 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -87.067454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.067454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.067454 (E_RNA) where: Base-Base interactions energy: -31.459 where: short stacking energy: -19.939 Base-Backbone interact. energy: -0.388 local terms energy: -55.220198 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -87.741794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.741794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.741794 (E_RNA) where: Base-Base interactions energy: -32.961 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.154 local terms energy: -54.627334 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -100.556205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.556205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.556205 (E_RNA) where: Base-Base interactions energy: -37.576 where: short stacking energy: -37.576 Base-Backbone interact. energy: -0.058 local terms energy: -62.921725 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -10.919 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -228.384251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.384251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.384251 (E_RNA) where: Base-Base interactions energy: -145.446 where: short stacking energy: -70.293 Base-Backbone interact. energy: -0.480 local terms energy: -82.458028 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -215.657322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.657322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.657322 (E_RNA) where: Base-Base interactions energy: -128.443 where: short stacking energy: -62.921 Base-Backbone interact. energy: -0.176 local terms energy: -87.038652 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -19.770 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -238.946326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.946326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.946326 (E_RNA) where: Base-Base interactions energy: -157.203 where: short stacking energy: -55.881 Base-Backbone interact. energy: -0.283 local terms energy: -81.459850 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -218.627824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.627824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.627824 (E_RNA) where: Base-Base interactions energy: -140.891 where: short stacking energy: -48.401 Base-Backbone interact. energy: -0.157 local terms energy: -77.579667 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -188.346617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.346617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.346617 (E_RNA) where: Base-Base interactions energy: -112.516 where: short stacking energy: -53.841 Base-Backbone interact. energy: 1.171 local terms energy: -77.002119 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -158.992108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.992108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.992108 (E_RNA) where: Base-Base interactions energy: -93.958 where: short stacking energy: -38.998 Base-Backbone interact. energy: -0.184 local terms energy: -64.849727 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -5.924 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: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -88.693717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.693717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.693717 (E_RNA) where: Base-Base interactions energy: -30.047 where: short stacking energy: -20.774 Base-Backbone interact. energy: -1.301 local terms energy: -57.345703 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -114.400515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.400515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.400515 (E_RNA) where: Base-Base interactions energy: -50.613 where: short stacking energy: -36.881 Base-Backbone interact. energy: -0.418 local terms energy: -63.368773 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -3.913 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -88.987824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.987824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.987824 (E_RNA) where: Base-Base interactions energy: -26.709 where: short stacking energy: -26.709 Base-Backbone interact. energy: -0.051 local terms energy: -62.227633 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -91.950784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.950784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.950784 (E_RNA) where: Base-Base interactions energy: -29.689 where: short stacking energy: -28.574 Base-Backbone interact. energy: -0.254 local terms energy: -62.008357 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -8.897 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -230.864790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.864790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.864790 (E_RNA) where: Base-Base interactions energy: -143.895 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.091 local terms energy: -86.878615 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -23.382 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: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -205.483912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.483912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.483912 (E_RNA) where: Base-Base interactions energy: -134.844 where: short stacking energy: -61.002 Base-Backbone interact. energy: -0.148 local terms energy: -70.491844 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -230.895647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.895647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.895647 (E_RNA) where: Base-Base interactions energy: -153.873 where: short stacking energy: -62.209 Base-Backbone interact. energy: 0.946 local terms energy: -77.967989 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -215.118432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.118432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.118432 (E_RNA) where: Base-Base interactions energy: -137.981 where: short stacking energy: -53.636 Base-Backbone interact. energy: 2.296 local terms energy: -79.432625 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -181.444463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.444463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.444463 (E_RNA) where: Base-Base interactions energy: -111.916 where: short stacking energy: -45.434 Base-Backbone interact. energy: -0.159 local terms energy: -69.369829 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -175.210013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.210013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.210013 (E_RNA) where: Base-Base interactions energy: -99.651 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.361 local terms energy: -75.197864 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -94.378815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.378815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.378815 (E_RNA) where: Base-Base interactions energy: -27.221 where: short stacking energy: -27.221 Base-Backbone interact. energy: -0.229 local terms energy: -66.928864 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -2.367 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -103.832735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.832735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.832735 (E_RNA) where: Base-Base interactions energy: -41.364 where: short stacking energy: -31.161 Base-Backbone interact. energy: -0.528 local terms energy: -61.940747 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -93.452268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.452268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.452268 (E_RNA) where: Base-Base interactions energy: -43.872 where: short stacking energy: -39.127 Base-Backbone interact. energy: 0.960 local terms energy: -50.539704 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -100.413473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.413473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.413473 (E_RNA) where: Base-Base interactions energy: -46.793 where: short stacking energy: -24.599 Base-Backbone interact. energy: -0.348 local terms energy: -53.272269 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -244.039780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.039780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.039780 (E_RNA) where: Base-Base interactions energy: -156.247 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.037 local terms energy: -87.755569 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -226.576158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.576158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.576158 (E_RNA) where: Base-Base interactions energy: -150.359 where: short stacking energy: -58.551 Base-Backbone interact. energy: -0.031 local terms energy: -76.186280 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -11.747 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -207.640486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.640486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.640486 (E_RNA) where: Base-Base interactions energy: -122.787 where: short stacking energy: -56.679 Base-Backbone interact. energy: -1.066 local terms energy: -83.787822 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -177.436534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.436534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.436534 (E_RNA) where: Base-Base interactions energy: -92.263 where: short stacking energy: -47.962 Base-Backbone interact. energy: -0.182 local terms energy: -84.991522 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -14.869 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: 37 Temperature: 1.100000 Total energy: -216.921040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.921040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.921040 (E_RNA) where: Base-Base interactions energy: -141.899 where: short stacking energy: -54.963 Base-Backbone interact. energy: 1.680 local terms energy: -76.702783 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -168.025695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.025695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.025695 (E_RNA) where: Base-Base interactions energy: -107.798 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.245 local terms energy: -59.982685 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -104.222110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.222110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.222110 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -22.615 Base-Backbone interact. energy: -0.345 local terms energy: -56.071110 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -93.203740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.203740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.203740 (E_RNA) where: Base-Base interactions energy: -32.791 where: short stacking energy: -14.741 Base-Backbone interact. energy: -2.365 local terms energy: -58.047983 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: 2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -91.070341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.070341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.070341 (E_RNA) where: Base-Base interactions energy: -33.540 where: short stacking energy: -14.196 Base-Backbone interact. energy: 2.050 local terms energy: -59.580172 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.247 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -85.709589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.709589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.709589 (E_RNA) where: Base-Base interactions energy: -31.931 where: short stacking energy: -22.118 Base-Backbone interact. energy: -0.239 local terms energy: -53.539535 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: 5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -224.562127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.562127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.562127 (E_RNA) where: Base-Base interactions energy: -151.580 where: short stacking energy: -54.116 Base-Backbone interact. energy: -0.224 local terms energy: -72.757871 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -229.601363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.601363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.601363 (E_RNA) where: Base-Base interactions energy: -148.468 where: short stacking energy: -67.507 Base-Backbone interact. energy: -0.515 local terms energy: -80.618171 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -21.365 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -180.264873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.264873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.264873 (E_RNA) where: Base-Base interactions energy: -101.890 where: short stacking energy: -48.793 Base-Backbone interact. energy: -0.646 local terms energy: -77.729549 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -16.285 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -203.108607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.108607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.108607 (E_RNA) where: Base-Base interactions energy: -119.384 where: short stacking energy: -57.312 Base-Backbone interact. energy: -0.110 local terms energy: -83.614970 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -188.011063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.011063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.011063 (E_RNA) where: Base-Base interactions energy: -104.278 where: short stacking energy: -62.226 Base-Backbone interact. energy: -0.015 local terms energy: -83.718434 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -203.417280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.417280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.417280 (E_RNA) where: Base-Base interactions energy: -134.372 where: short stacking energy: -56.427 Base-Backbone interact. energy: -0.137 local terms energy: -68.908843 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -100.518651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.518651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.518651 (E_RNA) where: Base-Base interactions energy: -42.999 where: short stacking energy: -42.999 Base-Backbone interact. energy: -0.141 local terms energy: -57.378112 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -3.457 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -10.622 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: 38 Temperature: 1.250000 Total energy: -96.716654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.716654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.716654 (E_RNA) where: Base-Base interactions energy: -41.933 where: short stacking energy: -12.848 Base-Backbone interact. energy: -0.562 local terms energy: -54.221720 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: 4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -88.529882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.529882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.529882 (E_RNA) where: Base-Base interactions energy: -26.972 where: short stacking energy: -26.770 Base-Backbone interact. energy: -0.248 local terms energy: -61.310281 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -83.487534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.487534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.487534 (E_RNA) where: Base-Base interactions energy: -34.602 where: short stacking energy: -29.691 Base-Backbone interact. energy: -0.240 local terms energy: -48.645097 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -9.560 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -240.403830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.403830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.403830 (E_RNA) where: Base-Base interactions energy: -157.923 where: short stacking energy: -61.114 Base-Backbone interact. energy: -0.242 local terms energy: -82.238171 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -227.153822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.153822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.153822 (E_RNA) where: Base-Base interactions energy: -140.853 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.445 local terms energy: -85.855758 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -176.682079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.682079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.682079 (E_RNA) where: Base-Base interactions energy: -105.807 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.142 local terms energy: -70.732523 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -18.221 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -194.559328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.559328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.559328 (E_RNA) where: Base-Base interactions energy: -118.399 where: short stacking energy: -56.962 Base-Backbone interact. energy: -0.155 local terms energy: -76.005584 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -13.108 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -195.688255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.688255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.688255 (E_RNA) where: Base-Base interactions energy: -123.861 where: short stacking energy: -60.498 Base-Backbone interact. energy: -0.668 local terms energy: -71.159809 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -17.214 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: 39 Temperature: 1.150000 Total energy: -205.081644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.081644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.081644 (E_RNA) where: Base-Base interactions energy: -131.260 where: short stacking energy: -55.453 Base-Backbone interact. energy: 0.052 local terms energy: -73.873878 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -85.472423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.472423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.472423 (E_RNA) where: Base-Base interactions energy: -34.251 where: short stacking energy: -32.386 Base-Backbone interact. energy: -0.431 local terms energy: -50.790565 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -96.363644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.363644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.363644 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -31.792 Base-Backbone interact. energy: -0.037 local terms energy: -64.533776 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -93.087484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.087484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.087484 (E_RNA) where: Base-Base interactions energy: -27.225 where: short stacking energy: -24.723 Base-Backbone interact. energy: -0.106 local terms energy: -65.756209 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -85.629175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.629175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.629175 (E_RNA) where: Base-Base interactions energy: -41.423 where: short stacking energy: -31.978 Base-Backbone interact. energy: -0.172 local terms energy: -44.033416 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -248.560221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.560221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.560221 (E_RNA) where: Base-Base interactions energy: -156.194 where: short stacking energy: -72.724 Base-Backbone interact. energy: -0.059 local terms energy: -92.306961 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -228.920488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.920488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.920488 (E_RNA) where: Base-Base interactions energy: -155.345 where: short stacking energy: -63.994 Base-Backbone interact. energy: -1.470 local terms energy: -72.105194 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -20.204 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -207.428511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.428511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.428511 (E_RNA) where: Base-Base interactions energy: -127.669 where: short stacking energy: -62.100 Base-Backbone interact. energy: -0.071 local terms energy: -79.688877 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -171.797058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.797058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.797058 (E_RNA) where: Base-Base interactions energy: -103.687 where: short stacking energy: -54.761 Base-Backbone interact. energy: -0.276 local terms energy: -67.834114 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -221.923661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.923661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.923661 (E_RNA) where: Base-Base interactions energy: -147.213 where: short stacking energy: -52.172 Base-Backbone interact. energy: -0.158 local terms energy: -74.552368 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -201.325166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.325166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.325166 (E_RNA) where: Base-Base interactions energy: -121.766 where: short stacking energy: -60.158 Base-Backbone interact. energy: -0.140 local terms energy: -79.418961 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -97.893007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.893007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.893007 (E_RNA) where: Base-Base interactions energy: -42.215 where: short stacking energy: -27.141 Base-Backbone interact. energy: -0.142 local terms energy: -55.536249 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -126.855174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.855174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.855174 (E_RNA) where: Base-Base interactions energy: -70.124 where: short stacking energy: -37.369 Base-Backbone interact. energy: 0.281 local terms energy: -57.012242 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -92.338630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.338630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.338630 (E_RNA) where: Base-Base interactions energy: -37.608 where: short stacking energy: -28.807 Base-Backbone interact. energy: -0.207 local terms energy: -54.524374 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -82.815071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.815071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.815071 (E_RNA) where: Base-Base interactions energy: -24.623 where: short stacking energy: -20.202 Base-Backbone interact. energy: 0.470 local terms energy: -58.662408 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -250.025088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.025088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.025088 (E_RNA) where: Base-Base interactions energy: -159.012 where: short stacking energy: -77.737 Base-Backbone interact. energy: -0.620 local terms energy: -90.393428 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -245.115163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.115163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.115163 (E_RNA) where: Base-Base interactions energy: -163.552 where: short stacking energy: -67.376 Base-Backbone interact. energy: -0.051 local terms energy: -81.512685 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -17.009 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -195.933326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.933326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.933326 (E_RNA) where: Base-Base interactions energy: -111.082 where: short stacking energy: -61.174 Base-Backbone interact. energy: -2.619 local terms energy: -82.232385 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -19.318 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -214.146890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.146890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.146890 (E_RNA) where: Base-Base interactions energy: -148.380 where: short stacking energy: -57.716 Base-Backbone interact. energy: -0.135 local terms energy: -65.631099 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -154.859772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.859772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.859772 (E_RNA) where: Base-Base interactions energy: -78.379 where: short stacking energy: -43.866 Base-Backbone interact. energy: -0.072 local terms energy: -76.409288 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -10.266 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: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -196.287523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.287523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.287523 (E_RNA) where: Base-Base interactions energy: -115.486 where: short stacking energy: -52.850 Base-Backbone interact. energy: -0.193 local terms energy: -80.608904 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -17.325 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -92.425118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.425118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.425118 (E_RNA) where: Base-Base interactions energy: -28.428 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.425 local terms energy: -63.571781 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -143.399778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.399778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.399778 (E_RNA) where: Base-Base interactions energy: -78.335 where: short stacking energy: -31.709 Base-Backbone interact. energy: -0.205 local terms energy: -64.859738 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -81.194689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.194689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.194689 (E_RNA) where: Base-Base interactions energy: -27.918 where: short stacking energy: -21.715 Base-Backbone interact. energy: -0.401 local terms energy: -52.875525 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -80.973871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.973871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.973871 (E_RNA) where: Base-Base interactions energy: -29.566 where: short stacking energy: -20.168 Base-Backbone interact. energy: -0.254 local terms energy: -51.153973 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -5.893 flat angles P-C4'-P energy: -10.095 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: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -259.846147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.846147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.846147 (E_RNA) where: Base-Base interactions energy: -172.597 where: short stacking energy: -76.901 Base-Backbone interact. energy: 1.174 local terms energy: -88.423641 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -237.285109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.285109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.285109 (E_RNA) where: Base-Base interactions energy: -155.577 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.334 local terms energy: -81.373595 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -19.012 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -221.981268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.981268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.981268 (E_RNA) where: Base-Base interactions energy: -140.407 where: short stacking energy: -59.293 Base-Backbone interact. energy: -0.557 local terms energy: -81.017468 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -16.049 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -191.222655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.222655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.222655 (E_RNA) where: Base-Base interactions energy: -122.192 where: short stacking energy: -55.050 Base-Backbone interact. energy: -0.139 local terms energy: -68.891748 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -148.833037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.833037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.833037 (E_RNA) where: Base-Base interactions energy: -83.639 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.272 local terms energy: -64.922045 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -155.125581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.125581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.125581 (E_RNA) where: Base-Base interactions energy: -96.549 where: short stacking energy: -52.177 Base-Backbone interact. energy: -1.375 local terms energy: -57.201842 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -5.867 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -147.399444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.399444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.399444 (E_RNA) where: Base-Base interactions energy: -75.319 where: short stacking energy: -40.113 Base-Backbone interact. energy: -0.177 local terms energy: -71.903108 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -102.807293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.807293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.807293 (E_RNA) where: Base-Base interactions energy: -31.587 where: short stacking energy: -23.453 Base-Backbone interact. energy: -0.472 local terms energy: -70.748890 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -87.027066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.027066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.027066 (E_RNA) where: Base-Base interactions energy: -28.271 where: short stacking energy: -27.386 Base-Backbone interact. energy: -0.051 local terms energy: -58.705141 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -93.210459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.210459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.210459 (E_RNA) where: Base-Base interactions energy: -29.143 where: short stacking energy: -29.143 Base-Backbone interact. energy: 0.342 local terms energy: -64.409909 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -4.073 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -264.751814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.751814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.751814 (E_RNA) where: Base-Base interactions energy: -186.265 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.306 local terms energy: -78.180942 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -220.085417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.085417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.085417 (E_RNA) where: Base-Base interactions energy: -144.994 where: short stacking energy: -56.631 Base-Backbone interact. energy: -0.284 local terms energy: -74.806981 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -228.010561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.010561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.010561 (E_RNA) where: Base-Base interactions energy: -143.496 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.620 local terms energy: -83.895211 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -13.859 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -198.678051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.678051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.678051 (E_RNA) where: Base-Base interactions energy: -121.506 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.120 local terms energy: -77.051724 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -16.660 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -171.264940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.264940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.264940 (E_RNA) where: Base-Base interactions energy: -94.557 where: short stacking energy: -46.525 Base-Backbone interact. energy: -0.441 local terms energy: -76.266916 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -148.502279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.502279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.502279 (E_RNA) where: Base-Base interactions energy: -82.732 where: short stacking energy: -34.363 Base-Backbone interact. energy: 0.413 local terms energy: -66.183375 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -139.353395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.353395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.353395 (E_RNA) where: Base-Base interactions energy: -81.622 where: short stacking energy: -30.729 Base-Backbone interact. energy: -0.726 local terms energy: -57.006198 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -141.700390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.700390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.700390 (E_RNA) where: Base-Base interactions energy: -72.441 where: short stacking energy: -42.091 Base-Backbone interact. energy: -0.197 local terms energy: -69.062590 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -110.444624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.444624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.444624 (E_RNA) where: Base-Base interactions energy: -52.699 where: short stacking energy: -32.390 Base-Backbone interact. energy: 0.990 local terms energy: -58.735722 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -80.495520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.495520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.495520 (E_RNA) where: Base-Base interactions energy: -20.303 where: short stacking energy: -19.153 Base-Backbone interact. energy: -0.015 local terms energy: -60.177900 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -262.137965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.137965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.137965 (E_RNA) where: Base-Base interactions energy: -173.367 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.298 local terms energy: -88.473086 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -22.275 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -228.894006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.894006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.894006 (E_RNA) where: Base-Base interactions energy: -144.019 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.359 local terms energy: -84.515820 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -222.988403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.988403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.988403 (E_RNA) where: Base-Base interactions energy: -139.057 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.205 local terms energy: -83.726388 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -219.581656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.581656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.581656 (E_RNA) where: Base-Base interactions energy: -131.425 where: short stacking energy: -64.132 Base-Backbone interact. energy: -0.304 local terms energy: -87.852297 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -17.340 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: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -166.619432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.619432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.619432 (E_RNA) where: Base-Base interactions energy: -99.895 where: short stacking energy: -42.012 Base-Backbone interact. energy: 2.304 local terms energy: -69.027552 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -4.773 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -149.674605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.674605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.674605 (E_RNA) where: Base-Base interactions energy: -84.244 where: short stacking energy: -36.569 Base-Backbone interact. energy: -0.226 local terms energy: -65.205069 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -9.811 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -153.533753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.533753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.533753 (E_RNA) where: Base-Base interactions energy: -90.423 where: short stacking energy: -37.875 Base-Backbone interact. energy: 2.627 local terms energy: -65.738105 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -93.277670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.277670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.277670 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -22.922 Base-Backbone interact. energy: -0.301 local terms energy: -38.367660 where: bonds (distance) C4'-P energy: -8.530 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -88.615912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.615912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.615912 (E_RNA) where: Base-Base interactions energy: -24.735 where: short stacking energy: -22.842 Base-Backbone interact. energy: -0.288 local terms energy: -63.593266 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -81.975152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.975152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.975152 (E_RNA) where: Base-Base interactions energy: -28.174 where: short stacking energy: -25.270 Base-Backbone interact. energy: -0.107 local terms energy: -53.694054 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -1.034 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: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -257.568327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.568327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.568327 (E_RNA) where: Base-Base interactions energy: -169.833 where: short stacking energy: -70.766 Base-Backbone interact. energy: -1.042 local terms energy: -86.693581 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -225.433163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.433163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.433163 (E_RNA) where: Base-Base interactions energy: -129.613 where: short stacking energy: -72.790 Base-Backbone interact. energy: -0.071 local terms energy: -95.748575 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -213.690445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.690445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.690445 (E_RNA) where: Base-Base interactions energy: -138.336 where: short stacking energy: -53.983 Base-Backbone interact. energy: -1.090 local terms energy: -74.265113 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -7.587 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: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -164.798057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.798057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.798057 (E_RNA) where: Base-Base interactions energy: -105.182 where: short stacking energy: -50.335 Base-Backbone interact. energy: -0.060 local terms energy: -59.556555 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -8.919 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -182.236885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.236885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.236885 (E_RNA) where: Base-Base interactions energy: -110.273 where: short stacking energy: -54.543 Base-Backbone interact. energy: -0.152 local terms energy: -71.812470 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -17.354 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -163.626733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.626733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.626733 (E_RNA) where: Base-Base interactions energy: -100.440 where: short stacking energy: -42.673 Base-Backbone interact. energy: -0.489 local terms energy: -62.697611 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -7.161 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -147.889417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.889417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.889417 (E_RNA) where: Base-Base interactions energy: -83.351 where: short stacking energy: -38.462 Base-Backbone interact. energy: -1.260 local terms energy: -63.278854 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -105.168892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.168892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.168892 (E_RNA) where: Base-Base interactions energy: -46.497 where: short stacking energy: -21.963 Base-Backbone interact. energy: 1.455 local terms energy: -60.126849 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -90.382271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.382271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.382271 (E_RNA) where: Base-Base interactions energy: -25.965 where: short stacking energy: -26.865 Base-Backbone interact. energy: 0.522 local terms energy: -64.938607 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -10.893 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -81.832680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.832680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.832680 (E_RNA) where: Base-Base interactions energy: -24.942 where: short stacking energy: -21.630 Base-Backbone interact. energy: -0.226 local terms energy: -56.664749 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -258.916562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.916562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.916562 (E_RNA) where: Base-Base interactions energy: -187.161 where: short stacking energy: -76.208 Base-Backbone interact. energy: 0.070 local terms energy: -71.825777 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -214.179856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.179856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.179856 (E_RNA) where: Base-Base interactions energy: -123.708 where: short stacking energy: -63.395 Base-Backbone interact. energy: -0.098 local terms energy: -90.373641 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -20.197 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -217.476995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.476995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.476995 (E_RNA) where: Base-Base interactions energy: -138.382 where: short stacking energy: -62.379 Base-Backbone interact. energy: -0.487 local terms energy: -78.607530 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -180.655723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.655723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.655723 (E_RNA) where: Base-Base interactions energy: -103.526 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.168 local terms energy: -76.961866 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -179.172334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.172334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.172334 (E_RNA) where: Base-Base interactions energy: -99.636 where: short stacking energy: -58.500 Base-Backbone interact. energy: -0.131 local terms energy: -79.405073 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -180.478680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.478680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.478680 (E_RNA) where: Base-Base interactions energy: -103.899 where: short stacking energy: -45.376 Base-Backbone interact. energy: 0.384 local terms energy: -76.963335 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -138.369031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.369031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.369031 (E_RNA) where: Base-Base interactions energy: -68.667 where: short stacking energy: -40.402 Base-Backbone interact. energy: -0.185 local terms energy: -69.516521 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -126.897367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.897367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.897367 (E_RNA) where: Base-Base interactions energy: -74.247 where: short stacking energy: -36.427 Base-Backbone interact. energy: -0.456 local terms energy: -52.194088 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -85.947463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.947463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.947463 (E_RNA) where: Base-Base interactions energy: -23.037 where: short stacking energy: -21.472 Base-Backbone interact. energy: 2.242 local terms energy: -65.152295 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -84.986536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.986536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.986536 (E_RNA) where: Base-Base interactions energy: -40.982 where: short stacking energy: -16.162 Base-Backbone interact. energy: 0.448 local terms energy: -44.451964 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -259.772018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.772018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.772018 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.557 local terms energy: -79.051777 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -23.524 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -224.490981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.490981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.490981 (E_RNA) where: Base-Base interactions energy: -154.757 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.215 local terms energy: -69.518712 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -213.774937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.774937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.774937 (E_RNA) where: Base-Base interactions energy: -133.270 where: short stacking energy: -61.022 Base-Backbone interact. energy: -0.142 local terms energy: -80.362791 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -176.959579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.959579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959579 (E_RNA) where: Base-Base interactions energy: -98.721 where: short stacking energy: -47.954 Base-Backbone interact. energy: -0.035 local terms energy: -78.203306 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -172.121644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.121644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.121644 (E_RNA) where: Base-Base interactions energy: -104.930 where: short stacking energy: -48.734 Base-Backbone interact. energy: 1.423 local terms energy: -68.614234 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -105.323283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.323283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.323283 (E_RNA) where: Base-Base interactions energy: -35.028 where: short stacking energy: -30.829 Base-Backbone interact. energy: -0.068 local terms energy: -70.227116 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -7.865 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: 47 Temperature: 1.200000 Total energy: -178.530328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.530328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.530328 (E_RNA) where: Base-Base interactions energy: -104.167 where: short stacking energy: -56.495 Base-Backbone interact. energy: -2.041 local terms energy: -72.321642 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -20.279 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: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -96.888627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.888627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.888627 (E_RNA) where: Base-Base interactions energy: -44.978 where: short stacking energy: -33.416 Base-Backbone interact. energy: -0.370 local terms energy: -51.541176 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -92.865139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.865139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.865139 (E_RNA) where: Base-Base interactions energy: -41.645 where: short stacking energy: -27.964 Base-Backbone interact. energy: -0.275 local terms energy: -50.945258 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -84.940734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.940734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.940734 (E_RNA) where: Base-Base interactions energy: -39.161 where: short stacking energy: -16.606 Base-Backbone interact. energy: -0.267 local terms energy: -45.512251 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -257.701158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.701158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.701158 (E_RNA) where: Base-Base interactions energy: -173.044 where: short stacking energy: -72.489 Base-Backbone interact. energy: -1.252 local terms energy: -83.405907 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -20.303 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: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -233.542979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.542979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.542979 (E_RNA) where: Base-Base interactions energy: -149.117 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.867 local terms energy: -83.559201 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -206.210480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.210480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.210480 (E_RNA) where: Base-Base interactions energy: -124.919 where: short stacking energy: -49.005 Base-Backbone interact. energy: -0.289 local terms energy: -81.002647 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -172.441967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.441967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.441967 (E_RNA) where: Base-Base interactions energy: -91.806 where: short stacking energy: -52.978 Base-Backbone interact. energy: -0.015 local terms energy: -80.621581 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -111.689090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.689090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.689090 (E_RNA) where: Base-Base interactions energy: -35.030 where: short stacking energy: -35.030 Base-Backbone interact. energy: -0.330 local terms energy: -76.328902 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -158.683173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.683173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.683173 (E_RNA) where: Base-Base interactions energy: -92.337 where: short stacking energy: -50.267 Base-Backbone interact. energy: -0.085 local terms energy: -66.260445 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -12.279 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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -162.321001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.321001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.321001 (E_RNA) where: Base-Base interactions energy: -98.740 where: short stacking energy: -48.654 Base-Backbone interact. energy: -0.346 local terms energy: -63.234318 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -114.089477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.089477 (E_RNA) where: Base-Base interactions energy: -50.791 where: short stacking energy: -32.743 Base-Backbone interact. energy: -0.668 local terms energy: -62.631051 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -87.998547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.998547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.998547 (E_RNA) where: Base-Base interactions energy: -32.090 where: short stacking energy: -29.236 Base-Backbone interact. energy: -0.309 local terms energy: -55.598909 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: 0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -79.934416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.934416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.934416 (E_RNA) where: Base-Base interactions energy: -34.364 where: short stacking energy: -21.890 Base-Backbone interact. energy: -0.260 local terms energy: -45.310172 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -8.050 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -264.309187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.309187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.309187 (E_RNA) where: Base-Base interactions energy: -178.203 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.264 local terms energy: -85.842389 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -12.198 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -211.497299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.497299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.497299 (E_RNA) where: Base-Base interactions energy: -127.224 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.010 local terms energy: -84.263608 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -219.802300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.802300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.802300 (E_RNA) where: Base-Base interactions energy: -142.209 where: short stacking energy: -57.800 Base-Backbone interact. energy: -0.436 local terms energy: -77.157293 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -181.293221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.293221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.293221 (E_RNA) where: Base-Base interactions energy: -105.654 where: short stacking energy: -48.734 Base-Backbone interact. energy: -0.229 local terms energy: -75.409687 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -117.089832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.089832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.089832 (E_RNA) where: Base-Base interactions energy: -52.425 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.290 local terms energy: -64.374938 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -7.986 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -158.582875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.582875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.582875 (E_RNA) where: Base-Base interactions energy: -88.265 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.448 local terms energy: -69.870321 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -15.427 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: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -141.909796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.909796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.909796 (E_RNA) where: Base-Base interactions energy: -91.106 where: short stacking energy: -41.697 Base-Backbone interact. energy: 0.740 local terms energy: -51.544451 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -8.812 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -99.005066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.005066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.005066 (E_RNA) where: Base-Base interactions energy: -41.216 where: short stacking energy: -36.381 Base-Backbone interact. energy: -0.249 local terms energy: -57.540604 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -7.371 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: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -99.649141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.649141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.649141 (E_RNA) where: Base-Base interactions energy: -37.563 where: short stacking energy: -29.486 Base-Backbone interact. energy: -0.025 local terms energy: -62.061809 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -77.971236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.971236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.971236 (E_RNA) where: Base-Base interactions energy: -16.562 where: short stacking energy: -12.589 Base-Backbone interact. energy: -0.092 local terms energy: -61.317497 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -14.390 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -252.682450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.682450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.682450 (E_RNA) where: Base-Base interactions energy: -168.151 where: short stacking energy: -69.483 Base-Backbone interact. energy: -1.192 local terms energy: -83.339810 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -9.692 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: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -220.834214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.834214 (E_RNA) where: Base-Base interactions energy: -132.061 where: short stacking energy: -60.932 Base-Backbone interact. energy: -0.105 local terms energy: -88.668673 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -22.024 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -237.144182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.144182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.144182 (E_RNA) where: Base-Base interactions energy: -156.470 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.148 local terms energy: -80.525767 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -16.320 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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -192.274918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.274918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.274918 (E_RNA) where: Base-Base interactions energy: -111.528 where: short stacking energy: -62.231 Base-Backbone interact. energy: -0.014 local terms energy: -80.732797 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -163.276698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.276698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.276698 (E_RNA) where: Base-Base interactions energy: -89.858 where: short stacking energy: -42.128 Base-Backbone interact. energy: -0.402 local terms energy: -73.017046 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -102.664438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.664438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.664438 (E_RNA) where: Base-Base interactions energy: -46.657 where: short stacking energy: -34.357 Base-Backbone interact. energy: 0.269 local terms energy: -56.276604 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: 1.579 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -104.230947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.230947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.230947 (E_RNA) where: Base-Base interactions energy: -40.170 where: short stacking energy: -21.294 Base-Backbone interact. energy: 0.443 local terms energy: -64.504045 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -89.573721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.573721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.573721 (E_RNA) where: Base-Base interactions energy: -24.010 where: short stacking energy: -18.764 Base-Backbone interact. energy: 0.034 local terms energy: -65.597275 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -96.522262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.522262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.522262 (E_RNA) where: Base-Base interactions energy: -46.606 where: short stacking energy: -37.495 Base-Backbone interact. energy: -0.074 local terms energy: -49.841715 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -9.296 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -83.528893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.528893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.528893 (E_RNA) where: Base-Base interactions energy: -32.690 where: short stacking energy: -25.751 Base-Backbone interact. energy: 2.050 local terms energy: -52.889342 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -11.778 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -258.080964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.080964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.080964 (E_RNA) where: Base-Base interactions energy: -175.375 where: short stacking energy: -68.276 Base-Backbone interact. energy: -0.276 local terms energy: -82.429966 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -229.756509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.756509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.756509 (E_RNA) where: Base-Base interactions energy: -152.306 where: short stacking energy: -59.008 Base-Backbone interact. energy: -0.826 local terms energy: -76.624467 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -14.641 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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -221.905786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.905786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.905786 (E_RNA) where: Base-Base interactions energy: -135.462 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.050 local terms energy: -86.393532 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -186.090910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.090910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.090910 (E_RNA) where: Base-Base interactions energy: -108.882 where: short stacking energy: -53.887 Base-Backbone interact. energy: -0.881 local terms energy: -76.327600 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -170.847177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.847177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.847177 (E_RNA) where: Base-Base interactions energy: -103.651 where: short stacking energy: -57.970 Base-Backbone interact. energy: -0.017 local terms energy: -67.179741 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -13.335 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -135.437472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.437472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.437472 (E_RNA) where: Base-Base interactions energy: -77.362 where: short stacking energy: -33.008 Base-Backbone interact. energy: -0.243 local terms energy: -57.831957 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -108.646189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.646189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.646189 (E_RNA) where: Base-Base interactions energy: -56.173 where: short stacking energy: -33.004 Base-Backbone interact. energy: -0.018 local terms energy: -52.455916 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -90.559559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.559559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.559559 (E_RNA) where: Base-Base interactions energy: -30.907 where: short stacking energy: -28.653 Base-Backbone interact. energy: -0.409 local terms energy: -59.243996 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -81.761358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.761358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.761358 (E_RNA) where: Base-Base interactions energy: -29.392 where: short stacking energy: -15.754 Base-Backbone interact. energy: -0.317 local terms energy: -52.052386 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: 0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -95.283273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.283273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.283273 (E_RNA) where: Base-Base interactions energy: -37.340 where: short stacking energy: -20.079 Base-Backbone interact. energy: -0.531 local terms energy: -57.412391 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -249.174689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.174689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.174689 (E_RNA) where: Base-Base interactions energy: -161.357 where: short stacking energy: -66.992 Base-Backbone interact. energy: -0.185 local terms energy: -87.632114 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -227.962563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.962563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.962563 (E_RNA) where: Base-Base interactions energy: -140.673 where: short stacking energy: -53.217 Base-Backbone interact. energy: -1.853 local terms energy: -85.436948 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -203.766176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.766176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.766176 (E_RNA) where: Base-Base interactions energy: -128.073 where: short stacking energy: -51.473 Base-Backbone interact. energy: 0.813 local terms energy: -76.506685 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -178.644735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.644735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.644735 (E_RNA) where: Base-Base interactions energy: -108.960 where: short stacking energy: -59.049 Base-Backbone interact. energy: 0.258 local terms energy: -69.943294 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -14.319 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -161.264944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.264944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.264944 (E_RNA) where: Base-Base interactions energy: -88.446 where: short stacking energy: -44.666 Base-Backbone interact. energy: 1.255 local terms energy: -74.073237 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -108.556513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.556513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.556513 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -37.839 Base-Backbone interact. energy: -0.058 local terms energy: -67.726052 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -10.271 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -103.817586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.817586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.817586 (E_RNA) where: Base-Base interactions energy: -35.646 where: short stacking energy: -27.865 Base-Backbone interact. energy: -0.018 local terms energy: -68.154361 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -88.082328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.082328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.082328 (E_RNA) where: Base-Base interactions energy: -31.391 where: short stacking energy: -27.903 Base-Backbone interact. energy: -0.349 local terms energy: -56.342870 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -3.314 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -90.409881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.409881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.409881 (E_RNA) where: Base-Base interactions energy: -31.859 where: short stacking energy: -26.849 Base-Backbone interact. energy: -0.093 local terms energy: -58.458734 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -8.983 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: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -89.232619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.232619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.232619 (E_RNA) where: Base-Base interactions energy: -31.934 where: short stacking energy: -23.727 Base-Backbone interact. energy: -0.105 local terms energy: -57.193852 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -250.090049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.090049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.090049 (E_RNA) where: Base-Base interactions energy: -169.314 where: short stacking energy: -65.870 Base-Backbone interact. energy: -0.462 local terms energy: -80.313828 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -218.701782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.701782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.701782 (E_RNA) where: Base-Base interactions energy: -145.446 where: short stacking energy: -54.408 Base-Backbone interact. energy: -0.334 local terms energy: -72.921198 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -206.901190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.901190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.901190 (E_RNA) where: Base-Base interactions energy: -137.944 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.098 local terms energy: -68.859655 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -165.139456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.139456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.139456 (E_RNA) where: Base-Base interactions energy: -93.376 where: short stacking energy: -40.663 Base-Backbone interact. energy: -0.072 local terms energy: -71.690720 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -9.261 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -185.633891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.633891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.633891 (E_RNA) where: Base-Base interactions energy: -108.310 where: short stacking energy: -55.541 Base-Backbone interact. energy: 1.002 local terms energy: -78.325612 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -101.027825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.027825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.027825 (E_RNA) where: Base-Base interactions energy: -36.795 where: short stacking energy: -35.873 Base-Backbone interact. energy: -0.103 local terms energy: -64.129886 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -108.036920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.036920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.036920 (E_RNA) where: Base-Base interactions energy: -45.309 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.431 local terms energy: -62.297331 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -9.851 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -88.973190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.973190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.973190 (E_RNA) where: Base-Base interactions energy: -31.252 where: short stacking energy: -31.252 Base-Backbone interact. energy: -0.047 local terms energy: -57.673796 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -85.660882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.660882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.660882 (E_RNA) where: Base-Base interactions energy: -37.039 where: short stacking energy: -23.210 Base-Backbone interact. energy: -0.128 local terms energy: -48.494113 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: 5.418 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -84.882889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.882889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.882889 (E_RNA) where: Base-Base interactions energy: -33.527 where: short stacking energy: -23.233 Base-Backbone interact. energy: 3.292 local terms energy: -54.647656 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -248.817790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.817790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.817790 (E_RNA) where: Base-Base interactions energy: -165.932 where: short stacking energy: -66.156 Base-Backbone interact. energy: -1.433 local terms energy: -81.452673 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -222.237495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.237495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.237495 (E_RNA) where: Base-Base interactions energy: -138.760 where: short stacking energy: -60.240 Base-Backbone interact. energy: -0.129 local terms energy: -83.347786 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -234.599598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.599598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.599598 (E_RNA) where: Base-Base interactions energy: -144.350 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.060 local terms energy: -90.189460 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -20.642 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: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -165.214107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.214107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.214107 (E_RNA) where: Base-Base interactions energy: -87.282 where: short stacking energy: -39.733 Base-Backbone interact. energy: -0.129 local terms energy: -77.803159 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -190.501048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.501048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.501048 (E_RNA) where: Base-Base interactions energy: -114.104 where: short stacking energy: -56.522 Base-Backbone interact. energy: -0.073 local terms energy: -76.324575 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -14.591 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -129.000281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.000281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.000281 (E_RNA) where: Base-Base interactions energy: -78.457 where: short stacking energy: -25.279 Base-Backbone interact. energy: -0.342 local terms energy: -50.201391 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -98.442887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.442887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.442887 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -26.148 Base-Backbone interact. energy: -0.043 local terms energy: -50.486930 where: bonds (distance) C4'-P energy: -4.936 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -79.847313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.847313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.847313 (E_RNA) where: Base-Base interactions energy: -35.061 where: short stacking energy: -23.780 Base-Backbone interact. energy: 0.169 local terms energy: -44.954769 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -141.501407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.501407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.501407 (E_RNA) where: Base-Base interactions energy: -87.440 where: short stacking energy: -43.817 Base-Backbone interact. energy: -0.406 local terms energy: -53.655200 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -8.846 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -82.972459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.972459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.972459 (E_RNA) where: Base-Base interactions energy: -31.959 where: short stacking energy: -21.887 Base-Backbone interact. energy: -0.050 local terms energy: -50.962901 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: 0.040 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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -244.682808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.682808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.682808 (E_RNA) where: Base-Base interactions energy: -165.075 where: short stacking energy: -65.223 Base-Backbone interact. energy: -0.504 local terms energy: -79.103207 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -240.248356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.248356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.248356 (E_RNA) where: Base-Base interactions energy: -150.992 where: short stacking energy: -68.088 Base-Backbone interact. energy: -0.001 local terms energy: -89.255151 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -233.544869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.544869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.544869 (E_RNA) where: Base-Base interactions energy: -144.678 where: short stacking energy: -57.333 Base-Backbone interact. energy: -1.844 local terms energy: -87.022893 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -21.612 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: 55 Temperature: 1.050000 Total energy: -192.247343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.247343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.247343 (E_RNA) where: Base-Base interactions energy: -111.395 where: short stacking energy: -54.287 Base-Backbone interact. energy: -1.034 local terms energy: -79.818063 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -13.903 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -173.374276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.374276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.374276 (E_RNA) where: Base-Base interactions energy: -108.853 where: short stacking energy: -38.292 Base-Backbone interact. energy: -0.478 local terms energy: -64.043177 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -120.516678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516678 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -48.394 Base-Backbone interact. energy: 1.872 local terms energy: -73.346060 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -106.320662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.320662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.320662 (E_RNA) where: Base-Base interactions energy: -44.347 where: short stacking energy: -27.873 Base-Backbone interact. energy: -0.419 local terms energy: -61.554243 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -145.696371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.696371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.696371 (E_RNA) where: Base-Base interactions energy: -76.275 where: short stacking energy: -40.241 Base-Backbone interact. energy: 0.109 local terms energy: -69.530103 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -84.824896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.824896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.824896 (E_RNA) where: Base-Base interactions energy: -28.040 where: short stacking energy: -25.339 Base-Backbone interact. energy: -0.107 local terms energy: -56.678007 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -79.757925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.757925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.757925 (E_RNA) where: Base-Base interactions energy: -26.432 where: short stacking energy: -23.703 Base-Backbone interact. energy: 4.924 local terms energy: -58.249654 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -244.161325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.161325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.161325 (E_RNA) where: Base-Base interactions energy: -149.352 where: short stacking energy: -67.818 Base-Backbone interact. energy: -0.257 local terms energy: -94.551786 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -233.733905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.733905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.733905 (E_RNA) where: Base-Base interactions energy: -150.870 where: short stacking energy: -59.083 Base-Backbone interact. energy: -0.211 local terms energy: -82.653572 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -240.285614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.285614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.285614 (E_RNA) where: Base-Base interactions energy: -157.963 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.516 local terms energy: -81.807252 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -181.825322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.825322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.825322 (E_RNA) where: Base-Base interactions energy: -113.751 where: short stacking energy: -46.654 Base-Backbone interact. energy: -0.164 local terms energy: -67.910106 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -173.774176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.774176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.774176 (E_RNA) where: Base-Base interactions energy: -98.648 where: short stacking energy: -52.634 Base-Backbone interact. energy: -0.090 local terms energy: -75.035430 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -109.850654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.850654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.850654 (E_RNA) where: Base-Base interactions energy: -39.862 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.084 local terms energy: -69.904579 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -157.260225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.260225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.260225 (E_RNA) where: Base-Base interactions energy: -98.229 where: short stacking energy: -39.186 Base-Backbone interact. energy: -0.626 local terms energy: -58.405021 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -8.107 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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -108.533134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.533134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.533134 (E_RNA) where: Base-Base interactions energy: -52.202 where: short stacking energy: -29.153 Base-Backbone interact. energy: 1.749 local terms energy: -58.080372 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -79.039438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.039438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.039438 (E_RNA) where: Base-Base interactions energy: -24.991 where: short stacking energy: -24.308 Base-Backbone interact. energy: -0.810 local terms energy: -53.238190 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: 5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -83.119374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.119374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.119374 (E_RNA) where: Base-Base interactions energy: -19.838 where: short stacking energy: -13.504 Base-Backbone interact. energy: -0.224 local terms energy: -63.057091 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -238.302749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.302749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.302749 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -62.870 Base-Backbone interact. energy: -0.089 local terms energy: -93.218266 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -15.052 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -246.007814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.007814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.007814 (E_RNA) where: Base-Base interactions energy: -167.590 where: short stacking energy: -62.290 Base-Backbone interact. energy: -0.066 local terms energy: -78.351943 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -226.866155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.866155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.866155 (E_RNA) where: Base-Base interactions energy: -144.188 where: short stacking energy: -69.533 Base-Backbone interact. energy: -0.075 local terms energy: -82.603446 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -192.189924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.189924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.189924 (E_RNA) where: Base-Base interactions energy: -117.337 where: short stacking energy: -52.678 Base-Backbone interact. energy: -0.224 local terms energy: -74.629207 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -10.011 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -176.215475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.215475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.215475 (E_RNA) where: Base-Base interactions energy: -103.704 where: short stacking energy: -49.324 Base-Backbone interact. energy: 2.024 local terms energy: -74.534799 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -176.185324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.185324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.185324 (E_RNA) where: Base-Base interactions energy: -114.245 where: short stacking energy: -49.761 Base-Backbone interact. energy: -0.227 local terms energy: -61.712655 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -9.423 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -14.178 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -98.514419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.514419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.514419 (E_RNA) where: Base-Base interactions energy: -33.762 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.093 local terms energy: -64.659423 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -1.385 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: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -87.805223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.805223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.805223 (E_RNA) where: Base-Base interactions energy: -34.453 where: short stacking energy: -21.564 Base-Backbone interact. energy: -0.730 local terms energy: -52.621663 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: 7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -93.744659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.744659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.744659 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -19.324 Base-Backbone interact. energy: -0.694 local terms energy: -56.285076 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -87.845274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.845274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.845274 (E_RNA) where: Base-Base interactions energy: -33.195 where: short stacking energy: -29.423 Base-Backbone interact. energy: -0.637 local terms energy: -54.013139 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -11.587 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -252.501105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.501105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.501105 (E_RNA) where: Base-Base interactions energy: -171.240 where: short stacking energy: -67.632 Base-Backbone interact. energy: -0.138 local terms energy: -81.122916 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -21.802 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: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -236.995765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.995765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.995765 (E_RNA) where: Base-Base interactions energy: -155.548 where: short stacking energy: -67.917 Base-Backbone interact. energy: -0.028 local terms energy: -81.420400 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -241.261149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.261149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.261149 (E_RNA) where: Base-Base interactions energy: -161.778 where: short stacking energy: -62.678 Base-Backbone interact. energy: -0.234 local terms energy: -79.249539 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -15.840 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -196.668301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.668301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.668301 (E_RNA) where: Base-Base interactions energy: -128.829 where: short stacking energy: -68.672 Base-Backbone interact. energy: -0.146 local terms energy: -67.693474 where: bonds (distance) C4'-P energy: -4.180 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -183.021258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.021258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.021258 (E_RNA) where: Base-Base interactions energy: -110.243 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.019 local terms energy: -72.759798 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -167.348214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.348214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.348214 (E_RNA) where: Base-Base interactions energy: -92.633 where: short stacking energy: -47.679 Base-Backbone interact. energy: -1.216 local terms energy: -73.499001 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -14.679 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -113.556719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.556719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.556719 (E_RNA) where: Base-Base interactions energy: -45.846 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.262 local terms energy: -67.448118 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -94.756924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.756924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.756924 (E_RNA) where: Base-Base interactions energy: -40.540 where: short stacking energy: -29.004 Base-Backbone interact. energy: -0.232 local terms energy: -53.985005 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: 1.157 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -88.232397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.232397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.232397 (E_RNA) where: Base-Base interactions energy: -25.443 where: short stacking energy: -25.443 Base-Backbone interact. energy: -0.112 local terms energy: -62.676813 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -2.830 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -87.213640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.213640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.213640 (E_RNA) where: Base-Base interactions energy: -29.566 where: short stacking energy: -20.848 Base-Backbone interact. energy: -0.258 local terms energy: -57.390143 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -248.973851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.973851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.973851 (E_RNA) where: Base-Base interactions energy: -164.088 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.261 local terms energy: -84.625429 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -238.415148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.415148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.415148 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -52.052 Base-Backbone interact. energy: -0.562 local terms energy: -77.997214 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -235.551804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.551804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.551804 (E_RNA) where: Base-Base interactions energy: -149.906 where: short stacking energy: -64.202 Base-Backbone interact. energy: -0.018 local terms energy: -85.627046 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -22.004 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: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -207.205406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.205406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.205406 (E_RNA) where: Base-Base interactions energy: -133.232 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.070 local terms energy: -73.903396 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -7.541 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -188.026764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.026764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.026764 (E_RNA) where: Base-Base interactions energy: -119.567 where: short stacking energy: -53.395 Base-Backbone interact. energy: -0.714 local terms energy: -67.745370 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -122.452350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.452350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.452350 (E_RNA) where: Base-Base interactions energy: -61.317 where: short stacking energy: -29.279 Base-Backbone interact. energy: -0.152 local terms energy: -60.983956 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -145.739164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.739164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.739164 (E_RNA) where: Base-Base interactions energy: -80.257 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.372 local terms energy: -65.110546 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -98.438424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.438424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.438424 (E_RNA) where: Base-Base interactions energy: -38.100 where: short stacking energy: -25.367 Base-Backbone interact. energy: -0.195 local terms energy: -60.143430 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -88.702043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.702043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.702043 (E_RNA) where: Base-Base interactions energy: -24.857 where: short stacking energy: -24.857 Base-Backbone interact. energy: -0.168 local terms energy: -63.676570 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -88.678640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.678640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.678640 (E_RNA) where: Base-Base interactions energy: -35.858 where: short stacking energy: -20.182 Base-Backbone interact. energy: -0.488 local terms energy: -52.332412 where: bonds (distance) C4'-P energy: -7.398 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: 0.587 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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -246.498425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.498425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.498425 (E_RNA) where: Base-Base interactions energy: -166.494 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.053 local terms energy: -79.950824 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -247.522499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.522499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.522499 (E_RNA) where: Base-Base interactions energy: -163.412 where: short stacking energy: -61.196 Base-Backbone interact. energy: -0.140 local terms energy: -83.970009 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -16.604 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -211.848730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.848730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.848730 (E_RNA) where: Base-Base interactions energy: -141.004 where: short stacking energy: -51.419 Base-Backbone interact. energy: -0.095 local terms energy: -70.750365 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -12.443 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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -211.928237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.928237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.928237 (E_RNA) where: Base-Base interactions energy: -134.768 where: short stacking energy: -57.286 Base-Backbone interact. energy: -0.765 local terms energy: -76.394776 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -13.979 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -193.080613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.080613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.080613 (E_RNA) where: Base-Base interactions energy: -128.410 where: short stacking energy: -47.615 Base-Backbone interact. energy: -0.134 local terms energy: -64.536186 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -129.193038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.193038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.193038 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -28.337 Base-Backbone interact. energy: -0.257 local terms energy: -65.378699 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -167.246822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.246822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.246822 (E_RNA) where: Base-Base interactions energy: -96.390 where: short stacking energy: -49.829 Base-Backbone interact. energy: -1.227 local terms energy: -69.629649 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -97.207346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.207346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.207346 (E_RNA) where: Base-Base interactions energy: -25.840 where: short stacking energy: -25.840 Base-Backbone interact. energy: -0.038 local terms energy: -71.329398 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -9.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -81.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.865973 (E_RNA) where: Base-Base interactions energy: -29.964 where: short stacking energy: -21.262 Base-Backbone interact. energy: -0.747 local terms energy: -51.154194 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -80.000250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.000250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.000250 (E_RNA) where: Base-Base interactions energy: -30.958 where: short stacking energy: -16.994 Base-Backbone interact. energy: -0.205 local terms energy: -48.837347 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: 4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -248.459506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.459506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.459506 (E_RNA) where: Base-Base interactions energy: -160.729 where: short stacking energy: -65.299 Base-Backbone interact. energy: -0.246 local terms energy: -87.484316 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -227.175451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.175451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.175451 (E_RNA) where: Base-Base interactions energy: -144.448 where: short stacking energy: -66.085 Base-Backbone interact. energy: -1.397 local terms energy: -81.330067 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -237.335273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.335273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.335273 (E_RNA) where: Base-Base interactions energy: -156.215 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.083 local terms energy: -81.037638 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -12.671 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -203.113692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.113692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.113692 (E_RNA) where: Base-Base interactions energy: -119.504 where: short stacking energy: -46.158 Base-Backbone interact. energy: -0.151 local terms energy: -83.458972 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -159.057843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.057843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.057843 (E_RNA) where: Base-Base interactions energy: -87.974 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.060 local terms energy: -71.024096 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.720 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -180.588782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.588782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.588782 (E_RNA) where: Base-Base interactions energy: -119.620 where: short stacking energy: -41.172 Base-Backbone interact. energy: -0.298 local terms energy: -60.670535 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -102.811056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.811056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.811056 (E_RNA) where: Base-Base interactions energy: -42.187 where: short stacking energy: -35.719 Base-Backbone interact. energy: -0.211 local terms energy: -60.412405 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -86.959000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.959000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.959000 (E_RNA) where: Base-Base interactions energy: -30.606 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.268 local terms energy: -56.085211 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -88.185434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.185434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.185434 (E_RNA) where: Base-Base interactions energy: -31.957 where: short stacking energy: -21.525 Base-Backbone interact. energy: -0.364 local terms energy: -55.864525 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: 4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -81.006703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.006703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.006703 (E_RNA) where: Base-Base interactions energy: -25.131 where: short stacking energy: -21.877 Base-Backbone interact. energy: -0.185 local terms energy: -55.691498 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -258.330481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.330481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.330481 (E_RNA) where: Base-Base interactions energy: -181.791 where: short stacking energy: -67.170 Base-Backbone interact. energy: -0.237 local terms energy: -76.302974 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -227.812170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.812170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.812170 (E_RNA) where: Base-Base interactions energy: -142.605 where: short stacking energy: -60.191 Base-Backbone interact. energy: -0.871 local terms energy: -84.336202 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -228.225862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.225862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.225862 (E_RNA) where: Base-Base interactions energy: -151.124 where: short stacking energy: -56.873 Base-Backbone interact. energy: -0.292 local terms energy: -76.809654 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -212.729101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.729101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.729101 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.083 local terms energy: -67.579281 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -182.087950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.087950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.087950 (E_RNA) where: Base-Base interactions energy: -103.196 where: short stacking energy: -44.449 Base-Backbone interact. energy: -0.104 local terms energy: -78.787722 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -150.232349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.232349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.232349 (E_RNA) where: Base-Base interactions energy: -89.705 where: short stacking energy: -45.962 Base-Backbone interact. energy: 1.504 local terms energy: -62.030923 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -96.180472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.180472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.180472 (E_RNA) where: Base-Base interactions energy: -35.341 where: short stacking energy: -32.955 Base-Backbone interact. energy: 0.293 local terms energy: -61.133040 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -99.754988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.754988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.754988 (E_RNA) where: Base-Base interactions energy: -47.248 where: short stacking energy: -20.650 Base-Backbone interact. energy: 0.273 local terms energy: -52.779240 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -9.168 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -0.427 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -88.503336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.503336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.503336 (E_RNA) where: Base-Base interactions energy: -30.494 where: short stacking energy: -28.048 Base-Backbone interact. energy: 0.300 local terms energy: -58.309230 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -90.118504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.118504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.118504 (E_RNA) where: Base-Base interactions energy: -24.149 where: short stacking energy: -24.149 Base-Backbone interact. energy: -0.043 local terms energy: -65.925786 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -257.764367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.764367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.764367 (E_RNA) where: Base-Base interactions energy: -175.882 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.235 local terms energy: -81.647249 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -18.155 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -231.561117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.561117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.561117 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -56.607 Base-Backbone interact. energy: -0.418 local terms energy: -78.769822 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -17.019 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -233.530456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.530456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.530456 (E_RNA) where: Base-Base interactions energy: -151.637 where: short stacking energy: -69.301 Base-Backbone interact. energy: -0.709 local terms energy: -81.185074 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -230.162889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.162889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.162889 (E_RNA) where: Base-Base interactions energy: -155.623 where: short stacking energy: -67.318 Base-Backbone interact. energy: -0.167 local terms energy: -74.373793 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -170.857425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.857425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.857425 (E_RNA) where: Base-Base interactions energy: -94.117 where: short stacking energy: -50.552 Base-Backbone interact. energy: -0.087 local terms energy: -76.652900 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -141.413733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.413733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.413733 (E_RNA) where: Base-Base interactions energy: -76.106 where: short stacking energy: -38.276 Base-Backbone interact. energy: -0.720 local terms energy: -64.587321 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -7.486 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -91.597155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.597155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.597155 (E_RNA) where: Base-Base interactions energy: -33.575 where: short stacking energy: -29.983 Base-Backbone interact. energy: 2.652 local terms energy: -60.673747 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -104.335019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.335019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335019 (E_RNA) where: Base-Base interactions energy: -42.864 where: short stacking energy: -37.401 Base-Backbone interact. energy: -0.106 local terms energy: -61.365315 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -88.790903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.790903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.790903 (E_RNA) where: Base-Base interactions energy: -34.791 where: short stacking energy: -27.066 Base-Backbone interact. energy: -0.031 local terms energy: -53.968997 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: 2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -89.820408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.820408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.820408 (E_RNA) where: Base-Base interactions energy: -30.898 where: short stacking energy: -30.401 Base-Backbone interact. energy: -0.022 local terms energy: -58.900418 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -1.144 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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -255.850048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.850048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.850048 (E_RNA) where: Base-Base interactions energy: -171.082 where: short stacking energy: -73.133 Base-Backbone interact. energy: -0.493 local terms energy: -84.274476 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -229.286633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.286633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.286633 (E_RNA) where: Base-Base interactions energy: -153.541 where: short stacking energy: -61.460 Base-Backbone interact. energy: 0.070 local terms energy: -75.815482 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.640 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -233.446233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.446233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.446233 (E_RNA) where: Base-Base interactions energy: -143.798 where: short stacking energy: -67.207 Base-Backbone interact. energy: 1.904 local terms energy: -91.552104 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -14.328 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -219.617402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.617402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.617402 (E_RNA) where: Base-Base interactions energy: -141.315 where: short stacking energy: -62.126 Base-Backbone interact. energy: -0.383 local terms energy: -77.919487 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -168.251266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.251266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.251266 (E_RNA) where: Base-Base interactions energy: -92.980 where: short stacking energy: -45.090 Base-Backbone interact. energy: -0.153 local terms energy: -75.118691 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -8.376 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: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -154.543683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.543683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.543683 (E_RNA) where: Base-Base interactions energy: -81.857 where: short stacking energy: -34.079 Base-Backbone interact. energy: -0.217 local terms energy: -72.469805 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -10.922 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -106.406440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.406440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.406440 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -40.901 Base-Backbone interact. energy: 0.958 local terms energy: -61.291127 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -91.693407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.693407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.693407 (E_RNA) where: Base-Base interactions energy: -37.573 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.192 local terms energy: -53.929130 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -93.386524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.386524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.386524 (E_RNA) where: Base-Base interactions energy: -29.433 where: short stacking energy: -29.433 Base-Backbone interact. energy: -0.321 local terms energy: -63.632294 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -81.034978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.034978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.034978 (E_RNA) where: Base-Base interactions energy: -21.920 where: short stacking energy: -21.920 Base-Backbone interact. energy: -0.069 local terms energy: -59.045299 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -258.271288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.271288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.271288 (E_RNA) where: Base-Base interactions energy: -172.278 where: short stacking energy: -72.539 Base-Backbone interact. energy: -2.144 local terms energy: -83.849377 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -239.768882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.768882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.768882 (E_RNA) where: Base-Base interactions energy: -157.985 where: short stacking energy: -60.104 Base-Backbone interact. energy: -0.666 local terms energy: -81.117973 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -8.938 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -234.320646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.320646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.320646 (E_RNA) where: Base-Base interactions energy: -155.701 where: short stacking energy: -55.772 Base-Backbone interact. energy: -0.334 local terms energy: -78.286199 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -232.287646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.287646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.287646 (E_RNA) where: Base-Base interactions energy: -149.090 where: short stacking energy: -65.877 Base-Backbone interact. energy: -0.086 local terms energy: -83.111712 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -172.592372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.592372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.592372 (E_RNA) where: Base-Base interactions energy: -93.556 where: short stacking energy: -50.452 Base-Backbone interact. energy: -0.041 local terms energy: -78.995231 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -150.720849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.720849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.720849 (E_RNA) where: Base-Base interactions energy: -86.258 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.101 local terms energy: -64.361689 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -10.653 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -115.731392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.731392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.731392 (E_RNA) where: Base-Base interactions energy: -65.478 where: short stacking energy: -44.195 Base-Backbone interact. energy: -0.289 local terms energy: -49.965042 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -91.743181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.743181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.743181 (E_RNA) where: Base-Base interactions energy: -22.926 where: short stacking energy: -22.926 Base-Backbone interact. energy: -0.085 local terms energy: -68.731850 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -90.588807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.588807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.588807 (E_RNA) where: Base-Base interactions energy: -31.464 where: short stacking energy: -26.248 Base-Backbone interact. energy: -0.020 local terms energy: -59.105437 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -75.033523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.033523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.033523 (E_RNA) where: Base-Base interactions energy: -29.061 where: short stacking energy: -16.197 Base-Backbone interact. energy: 0.474 local terms energy: -46.446189 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: 2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -248.998919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.998919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.998919 (E_RNA) where: Base-Base interactions energy: -161.182 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.943 local terms energy: -86.873954 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -21.645 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -249.083293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.083293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.083293 (E_RNA) where: Base-Base interactions energy: -165.621 where: short stacking energy: -63.787 Base-Backbone interact. energy: -0.326 local terms energy: -83.136436 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -235.054664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.054664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.054664 (E_RNA) where: Base-Base interactions energy: -157.305 where: short stacking energy: -65.043 Base-Backbone interact. energy: -0.045 local terms energy: -77.704562 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -220.419492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.419492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.419492 (E_RNA) where: Base-Base interactions energy: -145.375 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.055 local terms energy: -74.989417 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -19.478 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -168.454257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.454257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.454257 (E_RNA) where: Base-Base interactions energy: -100.052 where: short stacking energy: -48.322 Base-Backbone interact. energy: 0.102 local terms energy: -68.504193 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -15.773 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -154.585492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.585492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.585492 (E_RNA) where: Base-Base interactions energy: -90.520 where: short stacking energy: -42.933 Base-Backbone interact. energy: -0.272 local terms energy: -63.793416 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -110.150625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.150625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.150625 (E_RNA) where: Base-Base interactions energy: -54.249 where: short stacking energy: -30.546 Base-Backbone interact. energy: -0.008 local terms energy: -55.893070 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -97.487466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.487466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.487466 (E_RNA) where: Base-Base interactions energy: -37.111 where: short stacking energy: -37.111 Base-Backbone interact. energy: -0.158 local terms energy: -60.218624 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -96.497066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.497066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.497066 (E_RNA) where: Base-Base interactions energy: -34.276 where: short stacking energy: -22.921 Base-Backbone interact. energy: -0.128 local terms energy: -62.092149 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -86.502015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.502015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.502015 (E_RNA) where: Base-Base interactions energy: -38.843 where: short stacking energy: -19.913 Base-Backbone interact. energy: 1.449 local terms energy: -49.108153 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -2.410 tors. eta vs tors. theta energy: 4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -240.566984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.566984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.566984 (E_RNA) where: Base-Base interactions energy: -155.699 where: short stacking energy: -74.332 Base-Backbone interact. energy: 0.928 local terms energy: -85.795307 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -13.717 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -243.702800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.702800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.702800 (E_RNA) where: Base-Base interactions energy: -161.743 where: short stacking energy: -61.920 Base-Backbone interact. energy: 0.343 local terms energy: -82.302632 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -243.673389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.673389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.673389 (E_RNA) where: Base-Base interactions energy: -166.076 where: short stacking energy: -71.704 Base-Backbone interact. energy: 1.972 local terms energy: -79.569195 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -221.105754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.105754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.105754 (E_RNA) where: Base-Base interactions energy: -147.536 where: short stacking energy: -57.891 Base-Backbone interact. energy: -0.859 local terms energy: -72.710649 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -167.922788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.922788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.922788 (E_RNA) where: Base-Base interactions energy: -95.540 where: short stacking energy: -49.839 Base-Backbone interact. energy: 0.489 local terms energy: -72.871940 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -163.866850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.866850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.866850 (E_RNA) where: Base-Base interactions energy: -94.130 where: short stacking energy: -49.179 Base-Backbone interact. energy: -0.189 local terms energy: -69.547272 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -14.732 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -98.716733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.716733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.716733 (E_RNA) where: Base-Base interactions energy: -40.134 where: short stacking energy: -35.756 Base-Backbone interact. energy: -0.351 local terms energy: -58.232024 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -88.353823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.353823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.353823 (E_RNA) where: Base-Base interactions energy: -33.905 where: short stacking energy: -24.811 Base-Backbone interact. energy: -0.522 local terms energy: -53.926700 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -8.877 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -96.519818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.519818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.519818 (E_RNA) where: Base-Base interactions energy: -41.099 where: short stacking energy: -27.839 Base-Backbone interact. energy: 1.297 local terms energy: -56.717145 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -1.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -95.910266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.910266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.910266 (E_RNA) where: Base-Base interactions energy: -37.926 where: short stacking energy: -30.285 Base-Backbone interact. energy: -0.232 local terms energy: -57.752560 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -243.804043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.804043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.804043 (E_RNA) where: Base-Base interactions energy: -160.622 where: short stacking energy: -68.855 Base-Backbone interact. energy: -0.062 local terms energy: -83.119759 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -249.025470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.025470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.025470 (E_RNA) where: Base-Base interactions energy: -161.526 where: short stacking energy: -62.735 Base-Backbone interact. energy: 0.219 local terms energy: -87.718531 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -232.747380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.747380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.747380 (E_RNA) where: Base-Base interactions energy: -151.916 where: short stacking energy: -63.404 Base-Backbone interact. energy: -0.025 local terms energy: -80.806905 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -19.196 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -234.285881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.285881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.285881 (E_RNA) where: Base-Base interactions energy: -154.518 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.246 local terms energy: -79.521849 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -168.400940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.400940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.400940 (E_RNA) where: Base-Base interactions energy: -96.192 where: short stacking energy: -52.100 Base-Backbone interact. energy: -0.012 local terms energy: -72.196784 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -149.825951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.825951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.825951 (E_RNA) where: Base-Base interactions energy: -83.539 where: short stacking energy: -39.112 Base-Backbone interact. energy: -0.143 local terms energy: -66.143552 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -95.626045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.626045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.626045 (E_RNA) where: Base-Base interactions energy: -36.618 where: short stacking energy: -36.618 Base-Backbone interact. energy: -0.003 local terms energy: -59.004329 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -10.036 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -104.230527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.230527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.230527 (E_RNA) where: Base-Base interactions energy: -38.456 where: short stacking energy: -37.201 Base-Backbone interact. energy: -0.072 local terms energy: -65.703031 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -90.775403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.775403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.775403 (E_RNA) where: Base-Base interactions energy: -38.821 where: short stacking energy: -34.914 Base-Backbone interact. energy: -0.215 local terms energy: -51.740182 where: bonds (distance) C4'-P energy: -8.509 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -1.779 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -76.408800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.408800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.408800 (E_RNA) where: Base-Base interactions energy: -26.446 where: short stacking energy: -22.981 Base-Backbone interact. energy: 2.080 local terms energy: -52.042576 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -9.416 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -249.803150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.803150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.803150 (E_RNA) where: Base-Base interactions energy: -164.717 where: short stacking energy: -65.023 Base-Backbone interact. energy: -0.325 local terms energy: -84.760816 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -242.590331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.590331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.590331 (E_RNA) where: Base-Base interactions energy: -165.243 where: short stacking energy: -58.035 Base-Backbone interact. energy: -0.022 local terms energy: -77.325721 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -17.149 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -245.490946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.490946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.490946 (E_RNA) where: Base-Base interactions energy: -163.358 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.669 local terms energy: -81.463974 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -16.640 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -219.410899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.410899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.410899 (E_RNA) where: Base-Base interactions energy: -143.245 where: short stacking energy: -61.364 Base-Backbone interact. energy: 3.036 local terms energy: -79.201656 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -176.613166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.613166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.613166 (E_RNA) where: Base-Base interactions energy: -97.701 where: short stacking energy: -48.396 Base-Backbone interact. energy: -0.158 local terms energy: -78.754358 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -160.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.809887 (E_RNA) where: Base-Base interactions energy: -92.521 where: short stacking energy: -44.432 Base-Backbone interact. energy: -0.191 local terms energy: -68.098051 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -88.914542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.914542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.914542 (E_RNA) where: Base-Base interactions energy: -32.203 where: short stacking energy: -23.430 Base-Backbone interact. energy: 0.915 local terms energy: -57.625848 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: 3.336 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -94.938751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.938751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.938751 (E_RNA) where: Base-Base interactions energy: -46.229 where: short stacking energy: -21.065 Base-Backbone interact. energy: -0.538 local terms energy: -48.172160 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: 3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -101.778926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.778926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.778926 (E_RNA) where: Base-Base interactions energy: -42.880 where: short stacking energy: -42.880 Base-Backbone interact. energy: 0.879 local terms energy: -59.778158 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -83.735321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.735321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.735321 (E_RNA) where: Base-Base interactions energy: -25.177 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.455 local terms energy: -58.103568 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: 1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -258.788398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.788398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.788398 (E_RNA) where: Base-Base interactions energy: -170.644 where: short stacking energy: -70.807 Base-Backbone interact. energy: -0.336 local terms energy: -87.809285 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.789 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: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -230.867235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.867235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.867235 (E_RNA) where: Base-Base interactions energy: -153.668 where: short stacking energy: -69.751 Base-Backbone interact. energy: -0.099 local terms energy: -77.100193 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -254.824486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.824486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.824486 (E_RNA) where: Base-Base interactions energy: -165.741 where: short stacking energy: -73.875 Base-Backbone interact. energy: -0.308 local terms energy: -88.775737 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -236.054981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.054981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.054981 (E_RNA) where: Base-Base interactions energy: -159.054 where: short stacking energy: -62.436 Base-Backbone interact. energy: -0.266 local terms energy: -76.734921 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -176.596531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.596531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.596531 (E_RNA) where: Base-Base interactions energy: -103.668 where: short stacking energy: -44.033 Base-Backbone interact. energy: -0.217 local terms energy: -72.711641 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -173.528984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.528984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.528984 (E_RNA) where: Base-Base interactions energy: -107.206 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.395 local terms energy: -65.927728 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -10.459 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -98.895990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.895990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.895990 (E_RNA) where: Base-Base interactions energy: -37.859 where: short stacking energy: -22.955 Base-Backbone interact. energy: -0.260 local terms energy: -60.776868 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -106.455308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.455308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.455308 (E_RNA) where: Base-Base interactions energy: -56.008 where: short stacking energy: -37.312 Base-Backbone interact. energy: -0.095 local terms energy: -50.352118 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -101.613970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.613970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.613970 (E_RNA) where: Base-Base interactions energy: -35.307 where: short stacking energy: -35.868 Base-Backbone interact. energy: -0.283 local terms energy: -66.023170 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -114.615065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.615065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.615065 (E_RNA) where: Base-Base interactions energy: -64.031 where: short stacking energy: -28.935 Base-Backbone interact. energy: -0.386 local terms energy: -50.197824 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -11.020 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -260.326723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.326723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.326723 (E_RNA) where: Base-Base interactions energy: -174.622 where: short stacking energy: -67.965 Base-Backbone interact. energy: 0.656 local terms energy: -86.361327 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -246.480369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.480369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.480369 (E_RNA) where: Base-Base interactions energy: -154.408 where: short stacking energy: -61.411 Base-Backbone interact. energy: 0.132 local terms energy: -92.204444 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -228.292541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.292541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.292541 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -55.834 Base-Backbone interact. energy: -0.107 local terms energy: -80.201453 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -223.682867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.682867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.682867 (E_RNA) where: Base-Base interactions energy: -148.631 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.173 local terms energy: -74.878047 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -19.145 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -169.214156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.214156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.214156 (E_RNA) where: Base-Base interactions energy: -97.231 where: short stacking energy: -41.154 Base-Backbone interact. energy: 0.915 local terms energy: -72.897504 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -10.606 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -151.858342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.858342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.858342 (E_RNA) where: Base-Base interactions energy: -83.053 where: short stacking energy: -38.152 Base-Backbone interact. energy: -0.111 local terms energy: -68.694344 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -98.159308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.159308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.159308 (E_RNA) where: Base-Base interactions energy: -35.394 where: short stacking energy: -33.077 Base-Backbone interact. energy: -1.832 local terms energy: -60.933502 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -111.683709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.683709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.683709 (E_RNA) where: Base-Base interactions energy: -40.060 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.300 local terms energy: -71.324050 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -85.959804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.959804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.959804 (E_RNA) where: Base-Base interactions energy: -37.691 where: short stacking energy: -16.300 Base-Backbone interact. energy: 0.152 local terms energy: -48.420896 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: 6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -84.020439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.020439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.020439 (E_RNA) where: Base-Base interactions energy: -30.818 where: short stacking energy: -30.818 Base-Backbone interact. energy: -0.045 local terms energy: -53.157456 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -259.824876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.824876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.824876 (E_RNA) where: Base-Base interactions energy: -175.839 where: short stacking energy: -70.974 Base-Backbone interact. energy: -0.257 local terms energy: -83.729526 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -239.637102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.637102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.637102 (E_RNA) where: Base-Base interactions energy: -156.453 where: short stacking energy: -70.256 Base-Backbone interact. energy: 0.130 local terms energy: -83.313669 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -236.686374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.686374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.686374 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -62.386 Base-Backbone interact. energy: -0.292 local terms energy: -82.665469 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -19.375 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -218.086014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.086014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.086014 (E_RNA) where: Base-Base interactions energy: -140.318 where: short stacking energy: -53.687 Base-Backbone interact. energy: -0.128 local terms energy: -77.640405 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -185.251174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.251174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.251174 (E_RNA) where: Base-Base interactions energy: -117.027 where: short stacking energy: -46.225 Base-Backbone interact. energy: -0.170 local terms energy: -68.053515 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -157.800917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.800917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.800917 (E_RNA) where: Base-Base interactions energy: -87.596 where: short stacking energy: -44.052 Base-Backbone interact. energy: 0.283 local terms energy: -70.488631 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -101.722305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.722305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.722305 (E_RNA) where: Base-Base interactions energy: -40.898 where: short stacking energy: -28.125 Base-Backbone interact. energy: -0.116 local terms energy: -60.708215 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -102.989909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.989909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.989909 (E_RNA) where: Base-Base interactions energy: -33.276 where: short stacking energy: -27.609 Base-Backbone interact. energy: 1.319 local terms energy: -71.033605 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -88.525407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.525407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.525407 (E_RNA) where: Base-Base interactions energy: -31.112 where: short stacking energy: -31.112 Base-Backbone interact. energy: -0.301 local terms energy: -57.112489 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -6.096 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -84.266354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.266354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.266354 (E_RNA) where: Base-Base interactions energy: -24.452 where: short stacking energy: -24.170 Base-Backbone interact. energy: -0.269 local terms energy: -59.545889 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -257.150060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.150060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.150060 (E_RNA) where: Base-Base interactions energy: -171.496 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.650 local terms energy: -85.004432 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -240.000252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.000252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.000252 (E_RNA) where: Base-Base interactions energy: -152.762 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.873 local terms energy: -86.365406 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -19.324 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -234.221552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.221552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.221552 (E_RNA) where: Base-Base interactions energy: -148.402 where: short stacking energy: -64.231 Base-Backbone interact. energy: -0.125 local terms energy: -85.694984 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -20.642 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -192.138940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.138940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.138940 (E_RNA) where: Base-Base interactions energy: -125.319 where: short stacking energy: -50.292 Base-Backbone interact. energy: -0.789 local terms energy: -66.031311 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -210.226309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.226309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.226309 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -52.283 Base-Backbone interact. energy: -0.068 local terms energy: -76.259091 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -18.003 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -112.035543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.035543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.035543 (E_RNA) where: Base-Base interactions energy: -47.482 where: short stacking energy: -41.299 Base-Backbone interact. energy: -0.064 local terms energy: -64.489245 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -167.781275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.781275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.781275 (E_RNA) where: Base-Base interactions energy: -98.226 where: short stacking energy: -39.801 Base-Backbone interact. energy: -0.031 local terms energy: -69.524471 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -102.615276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.615276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.615276 (E_RNA) where: Base-Base interactions energy: -41.947 where: short stacking energy: -29.500 Base-Backbone interact. energy: -1.064 local terms energy: -59.603965 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -98.221094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.221094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.221094 (E_RNA) where: Base-Base interactions energy: -35.958 where: short stacking energy: -27.876 Base-Backbone interact. energy: 0.524 local terms energy: -62.787179 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -5.028 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -82.152372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.152372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.152372 (E_RNA) where: Base-Base interactions energy: -30.707 where: short stacking energy: -15.030 Base-Backbone interact. energy: -0.368 local terms energy: -51.077343 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: 9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -239.135723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.135723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.135723 (E_RNA) where: Base-Base interactions energy: -160.922 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.231 local terms energy: -77.983205 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -239.795545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.795545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.795545 (E_RNA) where: Base-Base interactions energy: -157.635 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.147 local terms energy: -82.013144 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -22.240 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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -240.049962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.049962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.049962 (E_RNA) where: Base-Base interactions energy: -160.934 where: short stacking energy: -63.743 Base-Backbone interact. energy: -0.135 local terms energy: -78.980862 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -20.252 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -184.312467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.312467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.312467 (E_RNA) where: Base-Base interactions energy: -112.770 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.291 local terms energy: -71.252041 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -214.597921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.597921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.597921 (E_RNA) where: Base-Base interactions energy: -144.082 where: short stacking energy: -51.233 Base-Backbone interact. energy: -0.174 local terms energy: -70.341461 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -10.751 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -97.384231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.384231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.384231 (E_RNA) where: Base-Base interactions energy: -38.111 where: short stacking energy: -38.111 Base-Backbone interact. energy: -0.157 local terms energy: -59.116802 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -151.234145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.234145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.234145 (E_RNA) where: Base-Base interactions energy: -91.472 where: short stacking energy: -40.898 Base-Backbone interact. energy: -0.081 local terms energy: -59.681191 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -97.825921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.825921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.825921 (E_RNA) where: Base-Base interactions energy: -40.386 where: short stacking energy: -29.249 Base-Backbone interact. energy: 2.373 local terms energy: -59.812418 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -83.190871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.190871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.190871 (E_RNA) where: Base-Base interactions energy: -30.898 where: short stacking energy: -27.141 Base-Backbone interact. energy: -0.222 local terms energy: -52.070434 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -98.582680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.582680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.582680 (E_RNA) where: Base-Base interactions energy: -33.459 where: short stacking energy: -24.112 Base-Backbone interact. energy: -0.358 local terms energy: -64.765177 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -246.408195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.408195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.408195 (E_RNA) where: Base-Base interactions energy: -166.895 where: short stacking energy: -63.067 Base-Backbone interact. energy: -0.283 local terms energy: -79.229633 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -16.271 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -234.679344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.679344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.679344 (E_RNA) where: Base-Base interactions energy: -151.350 where: short stacking energy: -59.434 Base-Backbone interact. energy: -0.091 local terms energy: -83.238016 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -233.305638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.305638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.305638 (E_RNA) where: Base-Base interactions energy: -164.609 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.496 local terms energy: -68.200746 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -223.627366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.627366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.627366 (E_RNA) where: Base-Base interactions energy: -151.356 where: short stacking energy: -54.506 Base-Backbone interact. energy: -1.078 local terms energy: -71.192767 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -11.150 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -166.075484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.075484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.075484 (E_RNA) where: Base-Base interactions energy: -95.457 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.217 local terms energy: -70.401530 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -8.073 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: 75 Temperature: 1.150000 Total energy: -109.470863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.470863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.470863 (E_RNA) where: Base-Base interactions energy: -40.309 where: short stacking energy: -31.959 Base-Backbone interact. energy: -0.405 local terms energy: -68.756861 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -95.776364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.776364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.776364 (E_RNA) where: Base-Base interactions energy: -38.109 where: short stacking energy: -33.934 Base-Backbone interact. energy: -0.027 local terms energy: -57.639507 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -86.017042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.017042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.017042 (E_RNA) where: Base-Base interactions energy: -23.990 where: short stacking energy: -23.990 Base-Backbone interact. energy: -0.063 local terms energy: -61.964009 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -80.443415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.443415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.443415 (E_RNA) where: Base-Base interactions energy: -18.725 where: short stacking energy: -16.596 Base-Backbone interact. energy: -0.362 local terms energy: -61.356233 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -86.123769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.123769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.123769 (E_RNA) where: Base-Base interactions energy: -35.546 where: short stacking energy: -20.517 Base-Backbone interact. energy: 0.345 local terms energy: -50.922673 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: 5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -249.115777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.115777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.115777 (E_RNA) where: Base-Base interactions energy: -153.632 where: short stacking energy: -77.754 Base-Backbone interact. energy: -0.102 local terms energy: -95.381402 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.612 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -234.060725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.060725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.060725 (E_RNA) where: Base-Base interactions energy: -149.289 where: short stacking energy: -61.492 Base-Backbone interact. energy: -0.441 local terms energy: -84.330549 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -17.838 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -228.929360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.929360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.929360 (E_RNA) where: Base-Base interactions energy: -149.810 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.944 local terms energy: -78.175026 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -16.312 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: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -218.576661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.576661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.576661 (E_RNA) where: Base-Base interactions energy: -143.573 where: short stacking energy: -58.757 Base-Backbone interact. energy: 0.056 local terms energy: -75.060329 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -111.200100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.200100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.200100 (E_RNA) where: Base-Base interactions energy: -52.236 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.511 local terms energy: -58.453889 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -10.231 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -154.633960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.633960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.633960 (E_RNA) where: Base-Base interactions energy: -80.524 where: short stacking energy: -40.188 Base-Backbone interact. energy: -0.106 local terms energy: -74.003916 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -99.524530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.524530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.524530 (E_RNA) where: Base-Base interactions energy: -36.250 where: short stacking energy: -23.913 Base-Backbone interact. energy: 0.244 local terms energy: -63.518758 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -105.500761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.500761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.500761 (E_RNA) where: Base-Base interactions energy: -33.166 where: short stacking energy: -22.444 Base-Backbone interact. energy: -0.099 local terms energy: -72.235724 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -98.403517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.403517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.403517 (E_RNA) where: Base-Base interactions energy: -40.692 where: short stacking energy: -33.309 Base-Backbone interact. energy: -0.082 local terms energy: -57.630493 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -81.613403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.613403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.613403 (E_RNA) where: Base-Base interactions energy: -27.371 where: short stacking energy: -15.384 Base-Backbone interact. energy: 0.414 local terms energy: -54.655585 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: 6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -240.759598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.759598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.759598 (E_RNA) where: Base-Base interactions energy: -159.828 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.641 local terms energy: -80.290596 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -239.734102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.734102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.734102 (E_RNA) where: Base-Base interactions energy: -158.471 where: short stacking energy: -65.112 Base-Backbone interact. energy: -0.181 local terms energy: -81.082596 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -235.509375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.509375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.509375 (E_RNA) where: Base-Base interactions energy: -152.051 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.148 local terms energy: -83.310415 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -225.281593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.281593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.281593 (E_RNA) where: Base-Base interactions energy: -138.777 where: short stacking energy: -56.243 Base-Backbone interact. energy: -0.070 local terms energy: -86.434593 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -17.445 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -110.664050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.664050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.664050 (E_RNA) where: Base-Base interactions energy: -43.482 where: short stacking energy: -32.956 Base-Backbone interact. energy: -0.555 local terms energy: -66.626673 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -151.499996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.499996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.499996 (E_RNA) where: Base-Base interactions energy: -92.703 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.057 local terms energy: -58.739250 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -93.459781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.459781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.459781 (E_RNA) where: Base-Base interactions energy: -34.704 where: short stacking energy: -34.704 Base-Backbone interact. energy: -0.197 local terms energy: -58.558705 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -93.049430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.049430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.049430 (E_RNA) where: Base-Base interactions energy: -32.837 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.170 local terms energy: -60.042704 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -89.728144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.728144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.728144 (E_RNA) where: Base-Base interactions energy: -33.523 where: short stacking energy: -21.503 Base-Backbone interact. energy: -0.321 local terms energy: -55.883897 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -11.888 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -80.118352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.118352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.118352 (E_RNA) where: Base-Base interactions energy: -23.120 where: short stacking energy: -23.120 Base-Backbone interact. energy: -0.088 local terms energy: -56.909923 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -1.604 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -253.294347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.294347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.294347 (E_RNA) where: Base-Base interactions energy: -165.843 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.283 local terms energy: -87.167863 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -244.295055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.295055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.295055 (E_RNA) where: Base-Base interactions energy: -169.614 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.126 local terms energy: -74.554969 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -225.692642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.692642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.692642 (E_RNA) where: Base-Base interactions energy: -144.995 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.904 local terms energy: -79.793845 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -198.561493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.561493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.561493 (E_RNA) where: Base-Base interactions energy: -131.596 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.314 local terms energy: -66.651653 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -158.185365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.185365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.185365 (E_RNA) where: Base-Base interactions energy: -103.832 where: short stacking energy: -46.003 Base-Backbone interact. energy: -0.436 local terms energy: -53.917576 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -118.544147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.544147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.544147 (E_RNA) where: Base-Base interactions energy: -49.974 where: short stacking energy: -31.080 Base-Backbone interact. energy: 0.779 local terms energy: -69.349465 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -92.501044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.501044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.501044 (E_RNA) where: Base-Base interactions energy: -44.486 where: short stacking energy: -31.486 Base-Backbone interact. energy: -0.244 local terms energy: -47.771635 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -9.879 flat angles P-C4'-P energy: -1.709 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -98.885478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.885478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.885478 (E_RNA) where: Base-Base interactions energy: -29.945 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.110 local terms energy: -68.830396 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -89.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.464467 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -19.875 Base-Backbone interact. energy: -0.521 local terms energy: -50.901196 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -5.822 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -83.272464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.272464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.272464 (E_RNA) where: Base-Base interactions energy: -27.932 where: short stacking energy: -22.650 Base-Backbone interact. energy: -0.140 local terms energy: -55.200626 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: 0.028 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -250.702494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.702494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.702494 (E_RNA) where: Base-Base interactions energy: -161.570 where: short stacking energy: -60.517 Base-Backbone interact. energy: -1.704 local terms energy: -87.428910 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -16.726 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -244.432956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.432956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.432956 (E_RNA) where: Base-Base interactions energy: -160.906 where: short stacking energy: -68.663 Base-Backbone interact. energy: -0.269 local terms energy: -83.257708 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -21.157 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -229.211626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.211626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.211626 (E_RNA) where: Base-Base interactions energy: -143.995 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.376 local terms energy: -84.840378 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -199.651830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.651830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.651830 (E_RNA) where: Base-Base interactions energy: -130.947 where: short stacking energy: -57.166 Base-Backbone interact. energy: 0.549 local terms energy: -69.254172 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -180.060495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.060495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.060495 (E_RNA) where: Base-Base interactions energy: -108.139 where: short stacking energy: -50.738 Base-Backbone interact. energy: -0.102 local terms energy: -71.819314 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -9.012 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -131.658358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.658358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.658358 (E_RNA) where: Base-Base interactions energy: -69.010 where: short stacking energy: -36.945 Base-Backbone interact. energy: -0.783 local terms energy: -61.864760 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -98.722730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.722730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.722730 (E_RNA) where: Base-Base interactions energy: -39.362 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.140 local terms energy: -59.220200 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -93.912666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.912666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.912666 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -26.015 Base-Backbone interact. energy: 0.051 local terms energy: -52.190454 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -89.783882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.783882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.783882 (E_RNA) where: Base-Base interactions energy: -34.023 where: short stacking energy: -21.090 Base-Backbone interact. energy: -0.094 local terms energy: -55.666836 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -87.307341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.307341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.307341 (E_RNA) where: Base-Base interactions energy: -32.172 where: short stacking energy: -20.586 Base-Backbone interact. energy: -0.803 local terms energy: -54.331582 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -256.309920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.309920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.309920 (E_RNA) where: Base-Base interactions energy: -164.875 where: short stacking energy: -68.248 Base-Backbone interact. energy: -0.786 local terms energy: -90.648604 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -19.574 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -240.682313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.682313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.682313 (E_RNA) where: Base-Base interactions energy: -169.630 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.093 local terms energy: -70.959709 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -11.493 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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -224.198235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.198235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.198235 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -58.064 Base-Backbone interact. energy: -0.210 local terms energy: -82.719574 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -216.348936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.348936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.348936 (E_RNA) where: Base-Base interactions energy: -136.580 where: short stacking energy: -58.624 Base-Backbone interact. energy: -0.420 local terms energy: -79.348576 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -168.770870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.770870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.770870 (E_RNA) where: Base-Base interactions energy: -100.686 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.533 local terms energy: -67.551451 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -9.718 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: 80 Temperature: 1.150000 Total energy: -111.191796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.191796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.191796 (E_RNA) where: Base-Base interactions energy: -55.005 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.204 local terms energy: -55.983523 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -3.958 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: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -102.678834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.678834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.678834 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -39.716 Base-Backbone interact. energy: -0.117 local terms energy: -62.642974 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -101.929579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.929579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.929579 (E_RNA) where: Base-Base interactions energy: -42.753 where: short stacking energy: -25.539 Base-Backbone interact. energy: -0.895 local terms energy: -58.281790 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -8.912 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -92.495467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.495467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.495467 (E_RNA) where: Base-Base interactions energy: -31.070 where: short stacking energy: -23.511 Base-Backbone interact. energy: 1.455 local terms energy: -62.880207 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -86.772713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.772713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.772713 (E_RNA) where: Base-Base interactions energy: -26.569 where: short stacking energy: -20.791 Base-Backbone interact. energy: -0.529 local terms energy: -59.675232 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -252.932999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.932999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.932999 (E_RNA) where: Base-Base interactions energy: -160.381 where: short stacking energy: -71.536 Base-Backbone interact. energy: -0.721 local terms energy: -91.830444 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -240.486541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.486541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.486541 (E_RNA) where: Base-Base interactions energy: -170.421 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.152 local terms energy: -69.913836 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -233.354002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.354002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.354002 (E_RNA) where: Base-Base interactions energy: -159.477 where: short stacking energy: -61.526 Base-Backbone interact. energy: -0.208 local terms energy: -73.668530 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -17.246 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: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -221.076141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.076141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.076141 (E_RNA) where: Base-Base interactions energy: -149.197 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.471 local terms energy: -71.407748 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -166.894584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.894584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.894584 (E_RNA) where: Base-Base interactions energy: -93.542 where: short stacking energy: -45.857 Base-Backbone interact. energy: 1.614 local terms energy: -74.966695 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -119.275009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.275009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.275009 (E_RNA) where: Base-Base interactions energy: -58.605 where: short stacking energy: -28.174 Base-Backbone interact. energy: -1.261 local terms energy: -59.409174 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -93.916339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.916339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.916339 (E_RNA) where: Base-Base interactions energy: -42.376 where: short stacking energy: -24.585 Base-Backbone interact. energy: 0.126 local terms energy: -51.665778 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -2.710 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -92.713320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.713320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.713320 (E_RNA) where: Base-Base interactions energy: -30.088 where: short stacking energy: -23.115 Base-Backbone interact. energy: -0.111 local terms energy: -62.515065 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -102.322508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.322508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.322508 (E_RNA) where: Base-Base interactions energy: -38.239 where: short stacking energy: -34.804 Base-Backbone interact. energy: 0.066 local terms energy: -64.149289 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -73.145901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.145901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.145901 (E_RNA) where: Base-Base interactions energy: -17.734 where: short stacking energy: -16.200 Base-Backbone interact. energy: 0.168 local terms energy: -55.580352 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: 1.156 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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -255.242685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.242685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.242685 (E_RNA) where: Base-Base interactions energy: -175.233 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.859 local terms energy: -79.150681 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -236.729469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.729469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.729469 (E_RNA) where: Base-Base interactions energy: -155.154 where: short stacking energy: -56.180 Base-Backbone interact. energy: -0.522 local terms energy: -81.054246 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -230.181335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.181335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.181335 (E_RNA) where: Base-Base interactions energy: -149.027 where: short stacking energy: -58.580 Base-Backbone interact. energy: -0.526 local terms energy: -80.627900 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -18.490 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -216.447624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.447624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.447624 (E_RNA) where: Base-Base interactions energy: -148.255 where: short stacking energy: -64.842 Base-Backbone interact. energy: -0.157 local terms energy: -68.035528 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -100.874252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.874252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.874252 (E_RNA) where: Base-Base interactions energy: -37.358 where: short stacking energy: -23.819 Base-Backbone interact. energy: -0.909 local terms energy: -62.607649 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -146.620647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.620647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.620647 (E_RNA) where: Base-Base interactions energy: -80.629 where: short stacking energy: -38.712 Base-Backbone interact. energy: -0.068 local terms energy: -65.923749 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -107.546674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.546674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.546674 (E_RNA) where: Base-Base interactions energy: -56.325 where: short stacking energy: -39.346 Base-Backbone interact. energy: -0.181 local terms energy: -51.040306 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -10.625 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -96.125114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.125114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.125114 (E_RNA) where: Base-Base interactions energy: -39.789 where: short stacking energy: -32.025 Base-Backbone interact. energy: -0.305 local terms energy: -56.031905 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: 1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -83.213140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.213140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.213140 (E_RNA) where: Base-Base interactions energy: -27.661 where: short stacking energy: -21.216 Base-Backbone interact. energy: -0.298 local terms energy: -55.253235 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -84.876300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.876300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.876300 (E_RNA) where: Base-Base interactions energy: -30.329 where: short stacking energy: -21.298 Base-Backbone interact. energy: -0.199 local terms energy: -54.347603 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: 2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -248.918858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.918858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.918858 (E_RNA) where: Base-Base interactions energy: -166.732 where: short stacking energy: -60.000 Base-Backbone interact. energy: -0.200 local terms energy: -81.987646 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -12.306 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -225.183096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.183096 (E_RNA) where: Base-Base interactions energy: -146.226 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.713 local terms energy: -78.243911 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -231.021667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.021667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.021667 (E_RNA) where: Base-Base interactions energy: -152.695 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.751 local terms energy: -77.575661 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -9.933 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -220.753864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.753864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.753864 (E_RNA) where: Base-Base interactions energy: -138.686 where: short stacking energy: -56.306 Base-Backbone interact. energy: -0.967 local terms energy: -81.101702 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -148.275297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.275297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.275297 (E_RNA) where: Base-Base interactions energy: -88.185 where: short stacking energy: -40.464 Base-Backbone interact. energy: -0.448 local terms energy: -59.642193 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -161.051174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.051174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.051174 (E_RNA) where: Base-Base interactions energy: -95.142 where: short stacking energy: -59.824 Base-Backbone interact. energy: -0.034 local terms energy: -65.875000 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -155.730218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.730218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.730218 (E_RNA) where: Base-Base interactions energy: -90.510 where: short stacking energy: -47.765 Base-Backbone interact. energy: 0.053 local terms energy: -65.273990 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -13.657 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -96.559958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.559958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.559958 (E_RNA) where: Base-Base interactions energy: -39.399 where: short stacking energy: -32.220 Base-Backbone interact. energy: 1.020 local terms energy: -58.181128 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -87.898361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.898361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.898361 (E_RNA) where: Base-Base interactions energy: -32.482 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.070 local terms energy: -55.345886 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -90.105231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.105231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.105231 (E_RNA) where: Base-Base interactions energy: -24.050 where: short stacking energy: -24.050 Base-Backbone interact. energy: -0.207 local terms energy: -65.848376 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -4.418 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -244.677847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.677847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.677847 (E_RNA) where: Base-Base interactions energy: -164.788 where: short stacking energy: -64.873 Base-Backbone interact. energy: -0.475 local terms energy: -79.415118 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -244.330351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.330351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.330351 (E_RNA) where: Base-Base interactions energy: -163.462 where: short stacking energy: -70.919 Base-Backbone interact. energy: -0.118 local terms energy: -80.750766 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -227.326773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.326773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.326773 (E_RNA) where: Base-Base interactions energy: -150.905 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.016 local terms energy: -76.406131 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.379 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -220.909657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.909657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.909657 (E_RNA) where: Base-Base interactions energy: -145.372 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.224 local terms energy: -75.314298 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -201.077712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.077712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.077712 (E_RNA) where: Base-Base interactions energy: -114.918 where: short stacking energy: -44.676 Base-Backbone interact. energy: 0.580 local terms energy: -86.739603 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -133.462893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.462893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.462893 (E_RNA) where: Base-Base interactions energy: -76.686 where: short stacking energy: -27.351 Base-Backbone interact. energy: -0.271 local terms energy: -56.505792 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -6.985 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -150.849533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.849533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.849533 (E_RNA) where: Base-Base interactions energy: -95.883 where: short stacking energy: -40.746 Base-Backbone interact. energy: -0.174 local terms energy: -54.792476 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -104.651665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.651665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.651665 (E_RNA) where: Base-Base interactions energy: -39.187 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.154 local terms energy: -65.309861 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -94.392324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.392324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.392324 (E_RNA) where: Base-Base interactions energy: -39.770 where: short stacking energy: -21.078 Base-Backbone interact. energy: -0.115 local terms energy: -54.508245 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -91.500333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.500333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.500333 (E_RNA) where: Base-Base interactions energy: -36.799 where: short stacking energy: -33.370 Base-Backbone interact. energy: 2.955 local terms energy: -57.656805 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -5.913 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -241.000633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.000633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.000633 (E_RNA) where: Base-Base interactions energy: -158.971 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.521 local terms energy: -81.508305 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -17.645 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -235.055713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.055713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.055713 (E_RNA) where: Base-Base interactions energy: -149.328 where: short stacking energy: -65.548 Base-Backbone interact. energy: -0.099 local terms energy: -85.628732 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -19.460 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -234.469960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.469960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.469960 (E_RNA) where: Base-Base interactions energy: -165.435 where: short stacking energy: -63.839 Base-Backbone interact. energy: -0.179 local terms energy: -68.856389 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -222.662778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.662778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.662778 (E_RNA) where: Base-Base interactions energy: -140.101 where: short stacking energy: -56.526 Base-Backbone interact. energy: -0.988 local terms energy: -81.573751 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -195.754335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.754335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.754335 (E_RNA) where: Base-Base interactions energy: -122.500 where: short stacking energy: -60.988 Base-Backbone interact. energy: -1.130 local terms energy: -72.124538 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -19.255 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -157.742654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.742654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.742654 (E_RNA) where: Base-Base interactions energy: -89.023 where: short stacking energy: -46.005 Base-Backbone interact. energy: -0.183 local terms energy: -68.536665 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -101.097537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.097537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.097537 (E_RNA) where: Base-Base interactions energy: -46.179 where: short stacking energy: -41.385 Base-Backbone interact. energy: -0.216 local terms energy: -54.702565 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -8.701 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -8.692 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -138.635298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.635298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.635298 (E_RNA) where: Base-Base interactions energy: -72.800 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.086 local terms energy: -65.749270 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -86.004537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.004537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.004537 (E_RNA) where: Base-Base interactions energy: -36.196 where: short stacking energy: -36.196 Base-Backbone interact. energy: -0.397 local terms energy: -49.412059 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -95.748827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.748827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.748827 (E_RNA) where: Base-Base interactions energy: -36.564 where: short stacking energy: -33.356 Base-Backbone interact. energy: -0.068 local terms energy: -59.116115 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -7.003 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -235.620371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.620371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.620371 (E_RNA) where: Base-Base interactions energy: -153.519 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.388 local terms energy: -81.713373 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -229.342049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.342049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.342049 (E_RNA) where: Base-Base interactions energy: -153.575 where: short stacking energy: -63.838 Base-Backbone interact. energy: 0.157 local terms energy: -75.923681 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -244.174337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.174337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.174337 (E_RNA) where: Base-Base interactions energy: -166.818 where: short stacking energy: -70.238 Base-Backbone interact. energy: -0.595 local terms energy: -76.761773 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -220.175794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.175794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.175794 (E_RNA) where: Base-Base interactions energy: -144.502 where: short stacking energy: -56.848 Base-Backbone interact. energy: -0.523 local terms energy: -75.150148 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -156.091320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.091320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.091320 (E_RNA) where: Base-Base interactions energy: -97.083 where: short stacking energy: -29.372 Base-Backbone interact. energy: -0.131 local terms energy: -58.877272 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -177.611579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.611579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.611579 (E_RNA) where: Base-Base interactions energy: -109.500 where: short stacking energy: -49.657 Base-Backbone interact. energy: 0.337 local terms energy: -68.448216 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -14.156 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -126.626241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.626241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.626241 (E_RNA) where: Base-Base interactions energy: -65.708 where: short stacking energy: -34.822 Base-Backbone interact. energy: -0.122 local terms energy: -60.795472 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -97.596783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.596783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.596783 (E_RNA) where: Base-Base interactions energy: -37.672 where: short stacking energy: -26.145 Base-Backbone interact. energy: 1.314 local terms energy: -61.238489 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -94.906412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906412 (E_RNA) where: Base-Base interactions energy: -32.047 where: short stacking energy: -31.338 Base-Backbone interact. energy: -0.283 local terms energy: -62.576295 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -85.237408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.237408 (E_RNA) where: Base-Base interactions energy: -28.174 where: short stacking energy: -25.039 Base-Backbone interact. energy: 0.948 local terms energy: -58.011565 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -11.250 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -239.071211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.071211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.071211 (E_RNA) where: Base-Base interactions energy: -157.174 where: short stacking energy: -65.707 Base-Backbone interact. energy: -0.094 local terms energy: -81.803446 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -10.146 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: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -235.428317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.428317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.428317 (E_RNA) where: Base-Base interactions energy: -160.999 where: short stacking energy: -66.710 Base-Backbone interact. energy: -0.063 local terms energy: -74.365956 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -220.638997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.638997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.638997 (E_RNA) where: Base-Base interactions energy: -143.374 where: short stacking energy: -59.962 Base-Backbone interact. energy: -0.111 local terms energy: -77.154034 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -18.239 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -222.639527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.639527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.639527 (E_RNA) where: Base-Base interactions energy: -136.057 where: short stacking energy: -53.687 Base-Backbone interact. energy: -1.180 local terms energy: -85.402453 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -162.619865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.619865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.619865 (E_RNA) where: Base-Base interactions energy: -97.548 where: short stacking energy: -53.134 Base-Backbone interact. energy: -0.038 local terms energy: -65.034040 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -11.301 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -187.127154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.127154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.127154 (E_RNA) where: Base-Base interactions energy: -115.263 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.524 local terms energy: -71.339509 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -102.708152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.708152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.708152 (E_RNA) where: Base-Base interactions energy: -46.034 where: short stacking energy: -24.069 Base-Backbone interact. energy: -0.242 local terms energy: -56.431310 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -100.143401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.143401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.143401 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -31.652 Base-Backbone interact. energy: -0.388 local terms energy: -66.664711 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -89.724094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.724094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.724094 (E_RNA) where: Base-Base interactions energy: -37.513 where: short stacking energy: -28.317 Base-Backbone interact. energy: -0.216 local terms energy: -51.994500 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -77.892551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.892551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.892551 (E_RNA) where: Base-Base interactions energy: -23.673 where: short stacking energy: -23.673 Base-Backbone interact. energy: -0.155 local terms energy: -54.065008 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -232.327297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.327297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.327297 (E_RNA) where: Base-Base interactions energy: -145.688 where: short stacking energy: -59.637 Base-Backbone interact. energy: -2.036 local terms energy: -84.603396 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -19.667 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -215.587372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.587372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.587372 (E_RNA) where: Base-Base interactions energy: -133.071 where: short stacking energy: -57.658 Base-Backbone interact. energy: -0.447 local terms energy: -82.070184 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -15.773 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -206.958790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.958790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.958790 (E_RNA) where: Base-Base interactions energy: -124.681 where: short stacking energy: -51.389 Base-Backbone interact. energy: -0.169 local terms energy: -82.108745 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -207.930442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.930442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.930442 (E_RNA) where: Base-Base interactions energy: -137.787 where: short stacking energy: -54.369 Base-Backbone interact. energy: -0.119 local terms energy: -70.024032 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -197.121963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.121963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.121963 (E_RNA) where: Base-Base interactions energy: -119.568 where: short stacking energy: -62.012 Base-Backbone interact. energy: -0.283 local terms energy: -77.271571 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -16.086 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -170.199845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.199845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.199845 (E_RNA) where: Base-Base interactions energy: -90.617 where: short stacking energy: -46.542 Base-Backbone interact. energy: -0.251 local terms energy: -79.331975 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -97.373722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.373722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.373722 (E_RNA) where: Base-Base interactions energy: -36.234 where: short stacking energy: -18.522 Base-Backbone interact. energy: -0.262 local terms energy: -60.877268 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -105.232210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.232210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.232210 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -31.767 Base-Backbone interact. energy: -0.033 local terms energy: -59.951320 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -80.488819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.488819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.488819 (E_RNA) where: Base-Base interactions energy: -21.402 where: short stacking energy: -21.602 Base-Backbone interact. energy: 0.623 local terms energy: -59.709545 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -84.051737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.051737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.051737 (E_RNA) where: Base-Base interactions energy: -34.212 where: short stacking energy: -22.860 Base-Backbone interact. energy: -0.185 local terms energy: -49.655174 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: 3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -232.553192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.553192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.553192 (E_RNA) where: Base-Base interactions energy: -142.666 where: short stacking energy: -56.081 Base-Backbone interact. energy: -0.376 local terms energy: -89.511204 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -202.487697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.487697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.487697 (E_RNA) where: Base-Base interactions energy: -123.294 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.077 local terms energy: -79.116004 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -203.000286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.000286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.000286 (E_RNA) where: Base-Base interactions energy: -128.412 where: short stacking energy: -46.369 Base-Backbone interact. energy: -0.666 local terms energy: -73.921753 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -14.427 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -219.309481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.309481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.309481 (E_RNA) where: Base-Base interactions energy: -137.187 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.409 local terms energy: -81.714100 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -187.030306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.030306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.030306 (E_RNA) where: Base-Base interactions energy: -110.191 where: short stacking energy: -46.351 Base-Backbone interact. energy: -0.852 local terms energy: -75.987342 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -163.402706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.402706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.402706 (E_RNA) where: Base-Base interactions energy: -91.148 where: short stacking energy: -42.905 Base-Backbone interact. energy: -0.025 local terms energy: -72.229477 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -92.428268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.428268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.428268 (E_RNA) where: Base-Base interactions energy: -28.781 where: short stacking energy: -26.386 Base-Backbone interact. energy: -0.269 local terms energy: -63.377380 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -89.359825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.359825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.359825 (E_RNA) where: Base-Base interactions energy: -32.138 where: short stacking energy: -26.701 Base-Backbone interact. energy: -0.643 local terms energy: -56.578321 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -96.659002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.659002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.659002 (E_RNA) where: Base-Base interactions energy: -40.074 where: short stacking energy: -27.609 Base-Backbone interact. energy: -0.084 local terms energy: -56.501145 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -77.361919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.361919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.361919 (E_RNA) where: Base-Base interactions energy: -28.950 where: short stacking energy: -28.950 Base-Backbone interact. energy: 0.044 local terms energy: -48.455300 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -215.080350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.080350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.080350 (E_RNA) where: Base-Base interactions energy: -125.235 where: short stacking energy: -66.597 Base-Backbone interact. energy: -0.018 local terms energy: -89.827044 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -18.264 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -235.530381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.530381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.530381 (E_RNA) where: Base-Base interactions energy: -152.884 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.096 local terms energy: -82.550767 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -231.413613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.413613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.413613 (E_RNA) where: Base-Base interactions energy: -152.572 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.064 local terms energy: -78.777412 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -217.368841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.368841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.368841 (E_RNA) where: Base-Base interactions energy: -145.384 where: short stacking energy: -57.323 Base-Backbone interact. energy: 1.496 local terms energy: -73.481029 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -17.240 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -185.674944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.674944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.674944 (E_RNA) where: Base-Base interactions energy: -104.850 where: short stacking energy: -46.397 Base-Backbone interact. energy: -0.057 local terms energy: -80.767396 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.920 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -161.361705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.361705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.361705 (E_RNA) where: Base-Base interactions energy: -92.462 where: short stacking energy: -39.560 Base-Backbone interact. energy: -0.030 local terms energy: -68.869669 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -92.661330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.661330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.661330 (E_RNA) where: Base-Base interactions energy: -30.429 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.052 local terms energy: -62.180220 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.326 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -92.970879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.970879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.970879 (E_RNA) where: Base-Base interactions energy: -34.724 where: short stacking energy: -24.553 Base-Backbone interact. energy: -0.100 local terms energy: -58.146572 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -98.488854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.488854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.488854 (E_RNA) where: Base-Base interactions energy: -38.073 where: short stacking energy: -32.009 Base-Backbone interact. energy: 0.739 local terms energy: -61.154894 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -1.607 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -84.442935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.442935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.442935 (E_RNA) where: Base-Base interactions energy: -32.714 where: short stacking energy: -32.714 Base-Backbone interact. energy: -0.225 local terms energy: -51.503137 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -7.215 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -216.846670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.846670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.846670 (E_RNA) where: Base-Base interactions energy: -131.019 where: short stacking energy: -67.253 Base-Backbone interact. energy: 0.792 local terms energy: -86.620027 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -236.635791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.635791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.635791 (E_RNA) where: Base-Base interactions energy: -157.072 where: short stacking energy: -66.189 Base-Backbone interact. energy: -0.029 local terms energy: -79.534673 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -221.579419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.579419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.579419 (E_RNA) where: Base-Base interactions energy: -146.135 where: short stacking energy: -58.417 Base-Backbone interact. energy: -0.072 local terms energy: -75.371903 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -219.144995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.144995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.144995 (E_RNA) where: Base-Base interactions energy: -142.882 where: short stacking energy: -68.947 Base-Backbone interact. energy: 1.140 local terms energy: -77.402908 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -195.024513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.024513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.024513 (E_RNA) where: Base-Base interactions energy: -116.679 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.185 local terms energy: -78.159679 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -165.048769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.048769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.048769 (E_RNA) where: Base-Base interactions energy: -95.607 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.289 local terms energy: -69.152464 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -93.597745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.597745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.597745 (E_RNA) where: Base-Base interactions energy: -33.449 where: short stacking energy: -32.685 Base-Backbone interact. energy: -0.159 local terms energy: -59.990284 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -94.641834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.641834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.641834 (E_RNA) where: Base-Base interactions energy: -40.503 where: short stacking energy: -24.149 Base-Backbone interact. energy: 3.952 local terms energy: -58.090942 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -94.811111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.811111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.811111 (E_RNA) where: Base-Base interactions energy: -30.160 where: short stacking energy: -30.860 Base-Backbone interact. energy: -0.155 local terms energy: -64.495395 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -5.865 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -80.215281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.215281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.215281 (E_RNA) where: Base-Base interactions energy: -22.269 where: short stacking energy: -17.951 Base-Backbone interact. energy: -0.012 local terms energy: -57.933752 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -242.893812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.893812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.893812 (E_RNA) where: Base-Base interactions energy: -164.592 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.176 local terms energy: -78.125694 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -219.236953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.236953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.236953 (E_RNA) where: Base-Base interactions energy: -141.420 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.263 local terms energy: -77.553806 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -16.982 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -223.353711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.353711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.353711 (E_RNA) where: Base-Base interactions energy: -152.569 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.593 local terms energy: -70.191792 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -13.432 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -225.519532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.519532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.519532 (E_RNA) where: Base-Base interactions energy: -145.458 where: short stacking energy: -63.755 Base-Backbone interact. energy: -0.760 local terms energy: -79.301323 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -176.031674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.031674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.031674 (E_RNA) where: Base-Base interactions energy: -100.947 where: short stacking energy: -53.150 Base-Backbone interact. energy: -0.112 local terms energy: -74.973350 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -16.512 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: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -193.535334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.535334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.535334 (E_RNA) where: Base-Base interactions energy: -113.914 where: short stacking energy: -54.907 Base-Backbone interact. energy: -0.074 local terms energy: -79.547449 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -98.625752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.625752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.625752 (E_RNA) where: Base-Base interactions energy: -39.508 where: short stacking energy: -37.040 Base-Backbone interact. energy: 0.930 local terms energy: -60.047314 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -9.514 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -91.724074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.724074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.724074 (E_RNA) where: Base-Base interactions energy: -30.070 where: short stacking energy: -28.103 Base-Backbone interact. energy: -0.099 local terms energy: -61.554706 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -104.165815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.165815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.165815 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -36.060 Base-Backbone interact. energy: 1.188 local terms energy: -58.873153 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -10.990 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -92.397233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.397233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.397233 (E_RNA) where: Base-Base interactions energy: -33.370 where: short stacking energy: -33.370 Base-Backbone interact. energy: -0.133 local terms energy: -58.894473 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -8.946 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -249.273429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.273429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.273429 (E_RNA) where: Base-Base interactions energy: -161.952 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.440 local terms energy: -86.882087 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -229.833367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.833367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.833367 (E_RNA) where: Base-Base interactions energy: -145.093 where: short stacking energy: -73.363 Base-Backbone interact. energy: -0.095 local terms energy: -84.645012 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -21.641 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: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -235.281960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.281960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.281960 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -62.650 Base-Backbone interact. energy: 1.558 local terms energy: -76.984088 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -16.857 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -189.889425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.889425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.889425 (E_RNA) where: Base-Base interactions energy: -111.551 where: short stacking energy: -48.222 Base-Backbone interact. energy: -0.041 local terms energy: -78.297878 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -213.260044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.260044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.260044 (E_RNA) where: Base-Base interactions energy: -131.456 where: short stacking energy: -58.818 Base-Backbone interact. energy: -0.022 local terms energy: -81.782785 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -12.950 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -168.178523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.178523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.178523 (E_RNA) where: Base-Base interactions energy: -104.987 where: short stacking energy: -42.077 Base-Backbone interact. energy: -0.519 local terms energy: -62.672014 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -102.934830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.934830 (E_RNA) where: Base-Base interactions energy: -42.717 where: short stacking energy: -36.028 Base-Backbone interact. energy: -0.053 local terms energy: -60.165626 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -109.980750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.980750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.980750 (E_RNA) where: Base-Base interactions energy: -50.876 where: short stacking energy: -45.232 Base-Backbone interact. energy: -0.015 local terms energy: -59.089279 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -8.876 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -102.991530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.991530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.991530 (E_RNA) where: Base-Base interactions energy: -44.095 where: short stacking energy: -29.226 Base-Backbone interact. energy: -0.623 local terms energy: -58.273404 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -5.570 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -99.296277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.296277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.296277 (E_RNA) where: Base-Base interactions energy: -43.143 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.344 local terms energy: -55.808641 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.823 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: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -221.678234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.678234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.678234 (E_RNA) where: Base-Base interactions energy: -131.406 where: short stacking energy: -64.688 Base-Backbone interact. energy: -0.078 local terms energy: -90.194919 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -238.281628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.281628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.281628 (E_RNA) where: Base-Base interactions energy: -165.818 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.330 local terms energy: -72.133177 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -18.573 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -255.776959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.776959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.776959 (E_RNA) where: Base-Base interactions energy: -176.655 where: short stacking energy: -78.514 Base-Backbone interact. energy: 0.582 local terms energy: -79.704515 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -13.063 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -170.919798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.919798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.919798 (E_RNA) where: Base-Base interactions energy: -104.444 where: short stacking energy: -42.057 Base-Backbone interact. energy: -0.287 local terms energy: -66.189565 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -8.894 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -219.033539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.033539 (E_RNA) where: Base-Base interactions energy: -135.782 where: short stacking energy: -54.905 Base-Backbone interact. energy: 0.036 local terms energy: -83.287524 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -16.430 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -144.785201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.785201 (E_RNA) where: Base-Base interactions energy: -80.182 where: short stacking energy: -36.758 Base-Backbone interact. energy: -0.101 local terms energy: -64.502292 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -93.719022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.719022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.719022 (E_RNA) where: Base-Base interactions energy: -30.198 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.347 local terms energy: -63.174330 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -91.282270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.282270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.282270 (E_RNA) where: Base-Base interactions energy: -34.813 where: short stacking energy: -34.813 Base-Backbone interact. energy: 0.227 local terms energy: -56.696371 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -94.989057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.989057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.989057 (E_RNA) where: Base-Base interactions energy: -29.124 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.860 local terms energy: -65.005090 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -82.478253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.478253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.478253 (E_RNA) where: Base-Base interactions energy: -30.226 where: short stacking energy: -17.471 Base-Backbone interact. energy: -0.422 local terms energy: -51.830671 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: 3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -233.818748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.818748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.818748 (E_RNA) where: Base-Base interactions energy: -143.944 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.125 local terms energy: -89.749931 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -250.757686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.757686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.757686 (E_RNA) where: Base-Base interactions energy: -166.114 where: short stacking energy: -70.848 Base-Backbone interact. energy: -0.356 local terms energy: -84.287839 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -234.648325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.648325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.648325 (E_RNA) where: Base-Base interactions energy: -151.728 where: short stacking energy: -62.779 Base-Backbone interact. energy: -0.336 local terms energy: -82.584231 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -216.635881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.635881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.635881 (E_RNA) where: Base-Base interactions energy: -133.383 where: short stacking energy: -59.374 Base-Backbone interact. energy: 1.849 local terms energy: -85.101218 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -15.031 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -172.529321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.529321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.529321 (E_RNA) where: Base-Base interactions energy: -100.815 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.018 local terms energy: -71.695876 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -9.250 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -156.369466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.369466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.369466 (E_RNA) where: Base-Base interactions energy: -93.472 where: short stacking energy: -37.419 Base-Backbone interact. energy: 0.485 local terms energy: -63.383237 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -97.271963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.271963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.271963 (E_RNA) where: Base-Base interactions energy: -35.987 where: short stacking energy: -35.987 Base-Backbone interact. energy: -0.371 local terms energy: -60.914154 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -10.546 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -94.121467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.121467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.121467 (E_RNA) where: Base-Base interactions energy: -33.920 where: short stacking energy: -33.313 Base-Backbone interact. energy: -0.317 local terms energy: -59.883818 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -1.490 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -85.215004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.215004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.215004 (E_RNA) where: Base-Base interactions energy: -30.234 where: short stacking energy: -22.651 Base-Backbone interact. energy: -0.836 local terms energy: -54.145287 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -12.297 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: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -82.784459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.784459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.784459 (E_RNA) where: Base-Base interactions energy: -22.186 where: short stacking energy: -19.174 Base-Backbone interact. energy: -0.162 local terms energy: -60.436450 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -255.524492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.524492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.524492 (E_RNA) where: Base-Base interactions energy: -173.590 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.306 local terms energy: -81.628957 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -20.154 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: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -218.400452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.400452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.400452 (E_RNA) where: Base-Base interactions energy: -129.050 where: short stacking energy: -65.212 Base-Backbone interact. energy: 0.378 local terms energy: -89.728881 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -222.992711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.992711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.992711 (E_RNA) where: Base-Base interactions energy: -153.294 where: short stacking energy: -60.746 Base-Backbone interact. energy: 0.226 local terms energy: -69.924729 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -221.447309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.447309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.447309 (E_RNA) where: Base-Base interactions energy: -140.294 where: short stacking energy: -58.762 Base-Backbone interact. energy: -0.227 local terms energy: -80.926844 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -177.492651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.492651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.492651 (E_RNA) where: Base-Base interactions energy: -102.373 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.179 local terms energy: -74.940349 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -172.435355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.435355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.435355 (E_RNA) where: Base-Base interactions energy: -95.083 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.006 local terms energy: -77.345822 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -12.171 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -107.630913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.630913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.630913 (E_RNA) where: Base-Base interactions energy: -39.811 where: short stacking energy: -38.866 Base-Backbone interact. energy: -0.120 local terms energy: -67.700460 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -101.114479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.114479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.114479 (E_RNA) where: Base-Base interactions energy: -29.976 where: short stacking energy: -22.037 Base-Backbone interact. energy: -1.727 local terms energy: -69.411992 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -93.505666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.505666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.505666 (E_RNA) where: Base-Base interactions energy: -28.766 where: short stacking energy: -28.766 Base-Backbone interact. energy: 0.225 local terms energy: -64.965063 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -110.669758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.669758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.669758 (E_RNA) where: Base-Base interactions energy: -56.238 where: short stacking energy: -24.535 Base-Backbone interact. energy: -0.311 local terms energy: -54.120584 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -10.146 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -245.235269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.235269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.235269 (E_RNA) where: Base-Base interactions energy: -166.131 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.349 local terms energy: -78.754525 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -213.388917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.388917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.388917 (E_RNA) where: Base-Base interactions energy: -132.303 where: short stacking energy: -61.624 Base-Backbone interact. energy: -0.293 local terms energy: -80.792367 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -221.780442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.780442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.780442 (E_RNA) where: Base-Base interactions energy: -149.019 where: short stacking energy: -53.781 Base-Backbone interact. energy: 0.092 local terms energy: -72.853946 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -224.955825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.955825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.955825 (E_RNA) where: Base-Base interactions energy: -144.290 where: short stacking energy: -55.759 Base-Backbone interact. energy: -0.547 local terms energy: -80.119068 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -123.232870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.232870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.232870 (E_RNA) where: Base-Base interactions energy: -52.569 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.035 local terms energy: -70.628669 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -156.257140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.257140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.257140 (E_RNA) where: Base-Base interactions energy: -101.184 where: short stacking energy: -46.153 Base-Backbone interact. energy: -0.158 local terms energy: -54.914448 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -114.055402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.055402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.055402 (E_RNA) where: Base-Base interactions energy: -51.938 where: short stacking energy: -26.232 Base-Backbone interact. energy: -0.440 local terms energy: -61.677133 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: 2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -97.977511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.977511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.977511 (E_RNA) where: Base-Base interactions energy: -40.853 where: short stacking energy: -37.770 Base-Backbone interact. energy: 0.387 local terms energy: -57.511092 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -85.994185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.994185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.994185 (E_RNA) where: Base-Base interactions energy: -21.383 where: short stacking energy: -18.009 Base-Backbone interact. energy: -0.438 local terms energy: -64.172751 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -94.496145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.496145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.496145 (E_RNA) where: Base-Base interactions energy: -41.070 where: short stacking energy: -19.790 Base-Backbone interact. energy: -0.103 local terms energy: -53.323202 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -9.914 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -254.887878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.887878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.887878 (E_RNA) where: Base-Base interactions energy: -167.110 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.165 local terms energy: -87.612796 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -22.115 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: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -215.020692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.020692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020692 (E_RNA) where: Base-Base interactions energy: -128.642 where: short stacking energy: -65.969 Base-Backbone interact. energy: -1.099 local terms energy: -85.280167 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -230.875690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.875690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.875690 (E_RNA) where: Base-Base interactions energy: -156.084 where: short stacking energy: -51.696 Base-Backbone interact. energy: -0.240 local terms energy: -74.552355 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -208.969551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.969551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.969551 (E_RNA) where: Base-Base interactions energy: -139.097 where: short stacking energy: -59.023 Base-Backbone interact. energy: -0.269 local terms energy: -69.603272 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -16.181 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -187.444601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.444601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.444601 (E_RNA) where: Base-Base interactions energy: -115.572 where: short stacking energy: -53.057 Base-Backbone interact. energy: -0.813 local terms energy: -71.059571 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -132.467114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.467114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.467114 (E_RNA) where: Base-Base interactions energy: -67.584 where: short stacking energy: -50.550 Base-Backbone interact. energy: -0.074 local terms energy: -64.808314 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -5.538 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -128.402260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.402260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.402260 (E_RNA) where: Base-Base interactions energy: -62.102 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.044 local terms energy: -66.256719 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -124.592613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.592613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.592613 (E_RNA) where: Base-Base interactions energy: -66.775 where: short stacking energy: -34.873 Base-Backbone interact. energy: -0.594 local terms energy: -57.223728 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -79.740707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.740707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.740707 (E_RNA) where: Base-Base interactions energy: -24.014 where: short stacking energy: -22.998 Base-Backbone interact. energy: -0.129 local terms energy: -55.597949 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -13.459 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -75.353248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.353248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.353248 (E_RNA) where: Base-Base interactions energy: -23.303 where: short stacking energy: -23.303 Base-Backbone interact. energy: -1.414 local terms energy: -50.635486 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -8.745 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -252.131510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.131510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.131510 (E_RNA) where: Base-Base interactions energy: -166.049 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.486 local terms energy: -85.596408 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -228.583721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.583721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.583721 (E_RNA) where: Base-Base interactions energy: -143.213 where: short stacking energy: -52.453 Base-Backbone interact. energy: -0.100 local terms energy: -85.271348 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -10.707 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: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -211.628749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.628749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.628749 (E_RNA) where: Base-Base interactions energy: -128.117 where: short stacking energy: -63.616 Base-Backbone interact. energy: 0.176 local terms energy: -83.687713 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -13.293 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: 99 Temperature: 1.050000 Total energy: -172.054788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.054788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.054788 (E_RNA) where: Base-Base interactions energy: -98.679 where: short stacking energy: -49.551 Base-Backbone interact. energy: 0.011 local terms energy: -73.386099 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -219.734638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.734638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.734638 (E_RNA) where: Base-Base interactions energy: -136.330 where: short stacking energy: -59.032 Base-Backbone interact. energy: -0.317 local terms energy: -83.086724 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -18.477 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: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -168.897612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.897612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.897612 (E_RNA) where: Base-Base interactions energy: -92.916 where: short stacking energy: -51.715 Base-Backbone interact. energy: -1.163 local terms energy: -74.818895 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -10.156 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -98.835909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.835909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835909 (E_RNA) where: Base-Base interactions energy: -46.728 where: short stacking energy: -29.020 Base-Backbone interact. energy: 0.150 local terms energy: -52.258101 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -95.012953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.012953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.012953 (E_RNA) where: Base-Base interactions energy: -32.460 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.461 local terms energy: -62.091881 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -101.729822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.729822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.729822 (E_RNA) where: Base-Base interactions energy: -57.367 where: short stacking energy: -31.147 Base-Backbone interact. energy: -0.084 local terms energy: -44.278897 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -88.322909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.322909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.322909 (E_RNA) where: Base-Base interactions energy: -33.388 where: short stacking energy: -33.147 Base-Backbone interact. energy: -0.132 local terms energy: -54.802332 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -243.000526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.000526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.000526 (E_RNA) where: Base-Base interactions energy: -156.835 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.211 local terms energy: -85.953945 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -232.553251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.553251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.553251 (E_RNA) where: Base-Base interactions energy: -147.749 where: short stacking energy: -59.619 Base-Backbone interact. energy: -2.138 local terms energy: -82.666739 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -220.967666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.967666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.967666 (E_RNA) where: Base-Base interactions energy: -136.439 where: short stacking energy: -61.344 Base-Backbone interact. energy: -0.040 local terms energy: -84.489043 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -177.040550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.040550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.040550 (E_RNA) where: Base-Base interactions energy: -104.224 where: short stacking energy: -40.026 Base-Backbone interact. energy: -0.157 local terms energy: -72.659315 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -200.624069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.624069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.624069 (E_RNA) where: Base-Base interactions energy: -120.129 where: short stacking energy: -50.730 Base-Backbone interact. energy: 0.483 local terms energy: -80.978861 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -156.413969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.413969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.413969 (E_RNA) where: Base-Base interactions energy: -91.998 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.565 local terms energy: -63.851082 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -8.738 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -106.461931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.461931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461931 (E_RNA) where: Base-Base interactions energy: -55.001 where: short stacking energy: -33.171 Base-Backbone interact. energy: -1.391 local terms energy: -50.070030 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -4.273 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -95.736792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.736792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.736792 (E_RNA) where: Base-Base interactions energy: -37.155 where: short stacking energy: -30.585 Base-Backbone interact. energy: -0.234 local terms energy: -58.348258 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -4.043 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -87.007376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.007376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.007376 (E_RNA) where: Base-Base interactions energy: -20.932 where: short stacking energy: -19.067 Base-Backbone interact. energy: -0.181 local terms energy: -65.893733 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -87.567011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.567011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.567011 (E_RNA) where: Base-Base interactions energy: -28.041 where: short stacking energy: -28.641 Base-Backbone interact. energy: -0.029 local terms energy: -59.497774 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -246.818627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.818627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.818627 (E_RNA) where: Base-Base interactions energy: -168.774 where: short stacking energy: -68.423 Base-Backbone interact. energy: -0.106 local terms energy: -77.938807 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -224.797576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.797576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.797576 (E_RNA) where: Base-Base interactions energy: -136.160 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.046 local terms energy: -88.591728 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -238.929501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.929501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.929501 (E_RNA) where: Base-Base interactions energy: -155.677 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.008 local terms energy: -83.244570 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -17.525 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: 101 Temperature: 1.050000 Total energy: -211.213118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.213118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.213118 (E_RNA) where: Base-Base interactions energy: -133.977 where: short stacking energy: -53.445 Base-Backbone interact. energy: 0.390 local terms energy: -77.626718 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -174.332501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.332501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.332501 (E_RNA) where: Base-Base interactions energy: -98.954 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.416 local terms energy: -74.962512 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -11.144 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -187.420155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.420155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.420155 (E_RNA) where: Base-Base interactions energy: -109.544 where: short stacking energy: -41.128 Base-Backbone interact. energy: -0.285 local terms energy: -77.590960 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -14.067 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -109.901325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.901325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.901325 (E_RNA) where: Base-Base interactions energy: -48.597 where: short stacking energy: -34.990 Base-Backbone interact. energy: 0.601 local terms energy: -61.905504 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -90.693361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.693361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.693361 (E_RNA) where: Base-Base interactions energy: -33.517 where: short stacking energy: -33.405 Base-Backbone interact. energy: -0.114 local terms energy: -57.062507 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -85.100070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.100070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.100070 (E_RNA) where: Base-Base interactions energy: -31.226 where: short stacking energy: -31.226 Base-Backbone interact. energy: 0.664 local terms energy: -54.538888 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -90.455612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.455612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.455612 (E_RNA) where: Base-Base interactions energy: -32.151 where: short stacking energy: -29.414 Base-Backbone interact. energy: -0.556 local terms energy: -57.748586 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -239.638589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.638589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.638589 (E_RNA) where: Base-Base interactions energy: -151.227 where: short stacking energy: -67.670 Base-Backbone interact. energy: -1.289 local terms energy: -87.122262 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -220.130879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.130879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.130879 (E_RNA) where: Base-Base interactions energy: -137.947 where: short stacking energy: -59.792 Base-Backbone interact. energy: 0.332 local terms energy: -82.515619 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -227.109657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.109657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.109657 (E_RNA) where: Base-Base interactions energy: -147.285 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.744 local terms energy: -79.080634 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -18.559 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -223.822399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.822399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.822399 (E_RNA) where: Base-Base interactions energy: -147.172 where: short stacking energy: -57.873 Base-Backbone interact. energy: -0.120 local terms energy: -76.530992 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -180.460430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.460430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.460430 (E_RNA) where: Base-Base interactions energy: -109.495 where: short stacking energy: -54.938 Base-Backbone interact. energy: -0.894 local terms energy: -70.071323 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -180.664042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.664042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.664042 (E_RNA) where: Base-Base interactions energy: -111.440 where: short stacking energy: -49.966 Base-Backbone interact. energy: 0.410 local terms energy: -69.633283 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -101.543017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.543017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.543017 (E_RNA) where: Base-Base interactions energy: -41.139 where: short stacking energy: -28.187 Base-Backbone interact. energy: -0.067 local terms energy: -60.336628 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -92.802304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.802304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.802304 (E_RNA) where: Base-Base interactions energy: -34.509 where: short stacking energy: -22.495 Base-Backbone interact. energy: -0.275 local terms energy: -58.018284 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -2.174 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -91.111974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.111974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.111974 (E_RNA) where: Base-Base interactions energy: -29.402 where: short stacking energy: -29.109 Base-Backbone interact. energy: -0.079 local terms energy: -61.631787 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -88.376067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.376067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.376067 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.159 local terms energy: -52.524603 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -232.497934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.497934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.497934 (E_RNA) where: Base-Base interactions energy: -155.154 where: short stacking energy: -61.401 Base-Backbone interact. energy: -1.127 local terms energy: -76.216819 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -233.940204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.940204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.940204 (E_RNA) where: Base-Base interactions energy: -144.391 where: short stacking energy: -59.163 Base-Backbone interact. energy: -0.112 local terms energy: -89.437378 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -20.682 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -213.266938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.266938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.266938 (E_RNA) where: Base-Base interactions energy: -130.556 where: short stacking energy: -68.452 Base-Backbone interact. energy: 0.187 local terms energy: -82.898237 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -230.643205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.643205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.643205 (E_RNA) where: Base-Base interactions energy: -144.807 where: short stacking energy: -71.035 Base-Backbone interact. energy: -0.316 local terms energy: -85.520619 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -167.002763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.002763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.002763 (E_RNA) where: Base-Base interactions energy: -101.401 where: short stacking energy: -52.862 Base-Backbone interact. energy: -0.084 local terms energy: -65.518009 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -8.254 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -104.188992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.188992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.188992 (E_RNA) where: Base-Base interactions energy: -37.858 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.214 local terms energy: -66.116740 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -139.137308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.137308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.137308 (E_RNA) where: Base-Base interactions energy: -75.530 where: short stacking energy: -38.897 Base-Backbone interact. energy: 2.407 local terms energy: -66.014443 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -98.672041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.672041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.672041 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -22.150 Base-Backbone interact. energy: 2.227 local terms energy: -65.706544 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -11.727 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -90.321015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.321015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.321015 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -24.156 Base-Backbone interact. energy: -0.324 local terms energy: -54.004423 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -85.664680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.664680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.664680 (E_RNA) where: Base-Base interactions energy: -36.193 where: short stacking energy: -35.155 Base-Backbone interact. energy: 0.417 local terms energy: -49.887854 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -230.373070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.373070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.373070 (E_RNA) where: Base-Base interactions energy: -147.014 where: short stacking energy: -57.199 Base-Backbone interact. energy: 0.633 local terms energy: -83.992846 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -14.905 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -235.225550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.225550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.225550 (E_RNA) where: Base-Base interactions energy: -155.238 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.105 local terms energy: -79.882811 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -236.127662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.127662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.127662 (E_RNA) where: Base-Base interactions energy: -153.338 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.445 local terms energy: -82.344796 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -213.310276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.310276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.310276 (E_RNA) where: Base-Base interactions energy: -125.960 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.140 local terms energy: -87.210146 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -171.487819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.487819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.487819 (E_RNA) where: Base-Base interactions energy: -103.752 where: short stacking energy: -40.871 Base-Backbone interact. energy: -0.052 local terms energy: -67.683767 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -129.503634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.503634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.503634 (E_RNA) where: Base-Base interactions energy: -57.098 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.070 local terms energy: -72.335713 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -102.902100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.902100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.902100 (E_RNA) where: Base-Base interactions energy: -44.035 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.132 local terms energy: -58.735275 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -97.840140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.840140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.840140 (E_RNA) where: Base-Base interactions energy: -37.268 where: short stacking energy: -29.999 Base-Backbone interact. energy: -0.164 local terms energy: -60.408297 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -86.161474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.161474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.161474 (E_RNA) where: Base-Base interactions energy: -25.725 where: short stacking energy: -25.675 Base-Backbone interact. energy: -0.007 local terms energy: -60.429986 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -97.138987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.138987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.138987 (E_RNA) where: Base-Base interactions energy: -31.910 where: short stacking energy: -23.932 Base-Backbone interact. energy: -0.348 local terms energy: -64.881003 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -235.785219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.785219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.785219 (E_RNA) where: Base-Base interactions energy: -148.311 where: short stacking energy: -53.843 Base-Backbone interact. energy: -0.049 local terms energy: -87.425515 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -230.884550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.884550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.884550 (E_RNA) where: Base-Base interactions energy: -154.821 where: short stacking energy: -64.362 Base-Backbone interact. energy: -0.194 local terms energy: -75.869387 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.687 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: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -221.530907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.530907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.530907 (E_RNA) where: Base-Base interactions energy: -146.747 where: short stacking energy: -61.068 Base-Backbone interact. energy: 0.178 local terms energy: -74.962276 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -202.688030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.688030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.688030 (E_RNA) where: Base-Base interactions energy: -126.590 where: short stacking energy: -56.129 Base-Backbone interact. energy: -0.354 local terms energy: -75.744154 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -19.162 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: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -164.073617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.073617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.073617 (E_RNA) where: Base-Base interactions energy: -99.325 where: short stacking energy: -43.263 Base-Backbone interact. energy: -0.409 local terms energy: -64.339995 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -111.230659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.230659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.230659 (E_RNA) where: Base-Base interactions energy: -49.023 where: short stacking energy: -37.508 Base-Backbone interact. energy: 0.358 local terms energy: -62.566101 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -6.695 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: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -94.048629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.048629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.048629 (E_RNA) where: Base-Base interactions energy: -29.022 where: short stacking energy: -24.428 Base-Backbone interact. energy: -0.289 local terms energy: -64.737052 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -105.121953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.121953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.121953 (E_RNA) where: Base-Base interactions energy: -50.292 where: short stacking energy: -28.312 Base-Backbone interact. energy: 1.156 local terms energy: -55.986394 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -85.237529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.237529 (E_RNA) where: Base-Base interactions energy: -26.058 where: short stacking energy: -16.370 Base-Backbone interact. energy: -0.491 local terms energy: -58.688236 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: 3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -93.291317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.291317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.291317 (E_RNA) where: Base-Base interactions energy: -42.548 where: short stacking energy: -24.545 Base-Backbone interact. energy: -0.721 local terms energy: -50.022803 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -238.720013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.720013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.720013 (E_RNA) where: Base-Base interactions energy: -156.259 where: short stacking energy: -62.323 Base-Backbone interact. energy: -0.161 local terms energy: -82.300267 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -12.786 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -235.314245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.314245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.314245 (E_RNA) where: Base-Base interactions energy: -156.487 where: short stacking energy: -66.345 Base-Backbone interact. energy: -0.346 local terms energy: -78.481559 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -232.157893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.157893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.157893 (E_RNA) where: Base-Base interactions energy: -149.872 where: short stacking energy: -66.754 Base-Backbone interact. energy: 0.444 local terms energy: -82.730606 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -206.511787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.511787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.511787 (E_RNA) where: Base-Base interactions energy: -118.362 where: short stacking energy: -55.825 Base-Backbone interact. energy: -0.125 local terms energy: -88.025105 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -14.391 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -168.373193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.373193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.373193 (E_RNA) where: Base-Base interactions energy: -97.959 where: short stacking energy: -53.455 Base-Backbone interact. energy: -0.149 local terms energy: -70.265225 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -12.054 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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -103.872814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.872814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.872814 (E_RNA) where: Base-Base interactions energy: -50.659 where: short stacking energy: -29.368 Base-Backbone interact. energy: 0.390 local terms energy: -53.604348 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: 3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -121.394557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.394557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.394557 (E_RNA) where: Base-Base interactions energy: -53.073 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.335 local terms energy: -67.986496 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -9.745 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -93.821087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.821087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.821087 (E_RNA) where: Base-Base interactions energy: -30.057 where: short stacking energy: -25.081 Base-Backbone interact. energy: -0.358 local terms energy: -63.406141 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -90.385606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.385606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.385606 (E_RNA) where: Base-Base interactions energy: -35.743 where: short stacking energy: -21.487 Base-Backbone interact. energy: -0.197 local terms energy: -54.445716 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: 0.753 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -78.371868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.371868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.371868 (E_RNA) where: Base-Base interactions energy: -24.309 where: short stacking energy: -24.216 Base-Backbone interact. energy: -0.426 local terms energy: -53.636565 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -225.591473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.591473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591473 (E_RNA) where: Base-Base interactions energy: -145.061 where: short stacking energy: -60.850 Base-Backbone interact. energy: -1.189 local terms energy: -79.342323 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -228.329149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.329149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.329149 (E_RNA) where: Base-Base interactions energy: -150.984 where: short stacking energy: -66.440 Base-Backbone interact. energy: 0.218 local terms energy: -77.563285 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -225.298582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.298582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.298582 (E_RNA) where: Base-Base interactions energy: -140.351 where: short stacking energy: -60.160 Base-Backbone interact. energy: -0.186 local terms energy: -84.760782 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -219.203131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.203131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.203131 (E_RNA) where: Base-Base interactions energy: -131.871 where: short stacking energy: -58.846 Base-Backbone interact. energy: 0.626 local terms energy: -87.957525 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -178.033468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.033468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.033468 (E_RNA) where: Base-Base interactions energy: -111.368 where: short stacking energy: -39.830 Base-Backbone interact. energy: 1.284 local terms energy: -67.949366 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -109.904595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.904595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.904595 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -39.871 Base-Backbone interact. energy: -0.123 local terms energy: -68.651958 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -6.208 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -88.964024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.964024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.964024 (E_RNA) where: Base-Base interactions energy: -26.192 where: short stacking energy: -26.192 Base-Backbone interact. energy: -0.116 local terms energy: -62.656468 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -87.623015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.623015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.623015 (E_RNA) where: Base-Base interactions energy: -38.019 where: short stacking energy: -29.210 Base-Backbone interact. energy: -0.408 local terms energy: -49.195784 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: 2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -87.999726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.999726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.999726 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -18.306 Base-Backbone interact. energy: 0.074 local terms energy: -49.597509 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: 2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -79.529712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.529712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.529712 (E_RNA) where: Base-Base interactions energy: -31.047 where: short stacking energy: -25.933 Base-Backbone interact. energy: -0.186 local terms energy: -48.297096 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -247.226148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.226148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.226148 (E_RNA) where: Base-Base interactions energy: -162.102 where: short stacking energy: -69.379 Base-Backbone interact. energy: -0.341 local terms energy: -84.783889 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -234.134054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.134054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.134054 (E_RNA) where: Base-Base interactions energy: -153.755 where: short stacking energy: -64.485 Base-Backbone interact. energy: -1.036 local terms energy: -79.342241 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -225.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.677104 (E_RNA) where: Base-Base interactions energy: -153.064 where: short stacking energy: -56.633 Base-Backbone interact. energy: -0.368 local terms energy: -72.245719 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -19.593 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -182.606027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.606027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.606027 (E_RNA) where: Base-Base interactions energy: -110.304 where: short stacking energy: -50.066 Base-Backbone interact. energy: -0.196 local terms energy: -72.106105 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -171.212027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.212027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.212027 (E_RNA) where: Base-Base interactions energy: -110.292 where: short stacking energy: -42.284 Base-Backbone interact. energy: 0.043 local terms energy: -60.963337 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -101.752230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.752230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.752230 (E_RNA) where: Base-Base interactions energy: -36.588 where: short stacking energy: -35.719 Base-Backbone interact. energy: 0.024 local terms energy: -65.188440 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -110.958391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.958391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.958391 (E_RNA) where: Base-Base interactions energy: -51.734 where: short stacking energy: -34.732 Base-Backbone interact. energy: -0.274 local terms energy: -58.950077 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -4.115 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -92.190050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.190050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.190050 (E_RNA) where: Base-Base interactions energy: -31.744 where: short stacking energy: -25.740 Base-Backbone interact. energy: -0.337 local terms energy: -60.108665 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -147.598189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.598189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.598189 (E_RNA) where: Base-Base interactions energy: -90.771 where: short stacking energy: -38.817 Base-Backbone interact. energy: -0.144 local terms energy: -56.682925 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -79.299431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.299431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.299431 (E_RNA) where: Base-Base interactions energy: -23.731 where: short stacking energy: -22.540 Base-Backbone interact. energy: -0.368 local terms energy: -55.200789 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: 3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -238.679470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.679470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.679470 (E_RNA) where: Base-Base interactions energy: -158.655 where: short stacking energy: -66.776 Base-Backbone interact. energy: -0.075 local terms energy: -79.949245 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -225.949727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.949727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.949727 (E_RNA) where: Base-Base interactions energy: -150.787 where: short stacking energy: -52.317 Base-Backbone interact. energy: -0.325 local terms energy: -74.836924 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -233.332744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.332744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.332744 (E_RNA) where: Base-Base interactions energy: -156.332 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.359 local terms energy: -76.641105 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -13.069 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -208.232852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.232852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.232852 (E_RNA) where: Base-Base interactions energy: -148.664 where: short stacking energy: -50.617 Base-Backbone interact. energy: -0.350 local terms energy: -59.219011 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -1.792 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -204.068740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.068740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.068740 (E_RNA) where: Base-Base interactions energy: -122.367 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.018 local terms energy: -81.683258 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -111.088066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.088066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.088066 (E_RNA) where: Base-Base interactions energy: -43.791 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.332 local terms energy: -66.965002 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -92.930504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.930504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.930504 (E_RNA) where: Base-Base interactions energy: -38.203 where: short stacking energy: -34.482 Base-Backbone interact. energy: -0.215 local terms energy: -54.512598 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -152.218706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.218706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.218706 (E_RNA) where: Base-Base interactions energy: -87.651 where: short stacking energy: -37.224 Base-Backbone interact. energy: -1.178 local terms energy: -63.389476 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -80.899033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.899033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.899033 (E_RNA) where: Base-Base interactions energy: -25.802 where: short stacking energy: -24.601 Base-Backbone interact. energy: -1.175 local terms energy: -53.921870 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: 5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -93.236916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.236916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.236916 (E_RNA) where: Base-Base interactions energy: -31.950 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.058 local terms energy: -61.229429 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -1.917 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -232.407978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.407978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.407978 (E_RNA) where: Base-Base interactions energy: -152.861 where: short stacking energy: -61.433 Base-Backbone interact. energy: -0.449 local terms energy: -79.097961 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -236.738789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.738789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.738789 (E_RNA) where: Base-Base interactions energy: -158.028 where: short stacking energy: -56.755 Base-Backbone interact. energy: 0.038 local terms energy: -78.748644 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -221.472616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.472616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.472616 (E_RNA) where: Base-Base interactions energy: -143.947 where: short stacking energy: -65.209 Base-Backbone interact. energy: 0.365 local terms energy: -77.890665 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -15.648 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: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -208.234039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.234039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.234039 (E_RNA) where: Base-Base interactions energy: -139.314 where: short stacking energy: -50.547 Base-Backbone interact. energy: -0.497 local terms energy: -68.422810 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -10.274 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -207.358048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.358048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.358048 (E_RNA) where: Base-Base interactions energy: -128.398 where: short stacking energy: -57.667 Base-Backbone interact. energy: -0.150 local terms energy: -78.810018 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -11.631 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -109.836028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.836028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.836028 (E_RNA) where: Base-Base interactions energy: -51.444 where: short stacking energy: -44.969 Base-Backbone interact. energy: -0.270 local terms energy: -58.121471 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -139.304595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.304595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.304595 (E_RNA) where: Base-Base interactions energy: -82.282 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.265 local terms energy: -56.757862 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -1.842 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -89.219428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.219428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.219428 (E_RNA) where: Base-Base interactions energy: -27.244 where: short stacking energy: -27.244 Base-Backbone interact. energy: -0.818 local terms energy: -61.157585 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -88.590950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.590950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.590950 (E_RNA) where: Base-Base interactions energy: -30.171 where: short stacking energy: -22.466 Base-Backbone interact. energy: -0.250 local terms energy: -58.170184 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -83.362261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.362261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.362261 (E_RNA) where: Base-Base interactions energy: -27.947 where: short stacking energy: -22.623 Base-Backbone interact. energy: 0.685 local terms energy: -56.100220 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -230.327051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.327051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.327051 (E_RNA) where: Base-Base interactions energy: -147.766 where: short stacking energy: -61.655 Base-Backbone interact. energy: 1.336 local terms energy: -83.896874 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -233.973613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.973613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.973613 (E_RNA) where: Base-Base interactions energy: -152.287 where: short stacking energy: -58.294 Base-Backbone interact. energy: -1.506 local terms energy: -80.180711 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -227.587309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.587309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.587309 (E_RNA) where: Base-Base interactions energy: -151.228 where: short stacking energy: -58.563 Base-Backbone interact. energy: -0.179 local terms energy: -76.180859 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -206.207816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.207816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.207816 (E_RNA) where: Base-Base interactions energy: -127.783 where: short stacking energy: -63.055 Base-Backbone interact. energy: 0.335 local terms energy: -78.759403 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -13.201 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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -205.753972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.753972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.753972 (E_RNA) where: Base-Base interactions energy: -130.774 where: short stacking energy: -51.257 Base-Backbone interact. energy: -0.824 local terms energy: -74.156866 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -159.068116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.068116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.068116 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -43.392 Base-Backbone interact. energy: -0.175 local terms energy: -68.951605 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -7.711 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -98.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.373441 (E_RNA) where: Base-Base interactions energy: -35.576 where: short stacking energy: -32.917 Base-Backbone interact. energy: 2.543 local terms energy: -65.340389 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -91.851341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.851341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.851341 (E_RNA) where: Base-Base interactions energy: -33.827 where: short stacking energy: -23.220 Base-Backbone interact. energy: 0.574 local terms energy: -58.597788 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -88.773022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.773022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.773022 (E_RNA) where: Base-Base interactions energy: -29.068 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.003 local terms energy: -59.701614 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -2.830 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -78.364491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.364491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.364491 (E_RNA) where: Base-Base interactions energy: -33.012 where: short stacking energy: -23.968 Base-Backbone interact. energy: 0.933 local terms energy: -46.285355 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: 3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -244.934842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.934842 (E_RNA) where: Base-Base interactions energy: -165.711 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.115 local terms energy: -79.108339 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -222.837234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.837234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.837234 (E_RNA) where: Base-Base interactions energy: -143.645 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.337 local terms energy: -78.855081 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -209.178902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.178902 (E_RNA) where: Base-Base interactions energy: -127.260 where: short stacking energy: -55.655 Base-Backbone interact. energy: -1.239 local terms energy: -80.679815 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -219.915788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.915788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.915788 (E_RNA) where: Base-Base interactions energy: -139.768 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.138 local terms energy: -80.010116 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -212.613719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.613719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.613719 (E_RNA) where: Base-Base interactions energy: -134.950 where: short stacking energy: -58.162 Base-Backbone interact. energy: -1.420 local terms energy: -76.243575 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -164.879260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.879260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.879260 (E_RNA) where: Base-Base interactions energy: -98.709 where: short stacking energy: -50.612 Base-Backbone interact. energy: 0.784 local terms energy: -66.954715 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -7.336 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -110.487649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.487649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.487649 (E_RNA) where: Base-Base interactions energy: -47.566 where: short stacking energy: -34.040 Base-Backbone interact. energy: -0.028 local terms energy: -62.894312 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -107.421627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.421627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.421627 (E_RNA) where: Base-Base interactions energy: -43.222 where: short stacking energy: -39.604 Base-Backbone interact. energy: -0.154 local terms energy: -64.045326 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -86.799422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.799422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.799422 (E_RNA) where: Base-Base interactions energy: -24.418 where: short stacking energy: -23.596 Base-Backbone interact. energy: -0.154 local terms energy: -62.227106 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -81.617438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.617438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.617438 (E_RNA) where: Base-Base interactions energy: -24.609 where: short stacking energy: -24.350 Base-Backbone interact. energy: 0.082 local terms energy: -57.090458 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -240.145045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.145045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.145045 (E_RNA) where: Base-Base interactions energy: -156.158 where: short stacking energy: -67.636 Base-Backbone interact. energy: -0.007 local terms energy: -83.980517 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -226.627432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.627432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.627432 (E_RNA) where: Base-Base interactions energy: -143.557 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.782 local terms energy: -82.288187 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -213.886604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.886604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.886604 (E_RNA) where: Base-Base interactions energy: -130.394 where: short stacking energy: -64.547 Base-Backbone interact. energy: -0.096 local terms energy: -83.396167 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -18.563 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -205.964828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.964828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.964828 (E_RNA) where: Base-Base interactions energy: -131.665 where: short stacking energy: -45.543 Base-Backbone interact. energy: 3.460 local terms energy: -77.759691 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -10.022 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -228.231729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.231729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.231729 (E_RNA) where: Base-Base interactions energy: -152.404 where: short stacking energy: -53.245 Base-Backbone interact. energy: 0.285 local terms energy: -76.112508 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -159.627638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.627638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.627638 (E_RNA) where: Base-Base interactions energy: -93.844 where: short stacking energy: -34.849 Base-Backbone interact. energy: -0.562 local terms energy: -65.221816 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -93.524345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.524345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.524345 (E_RNA) where: Base-Base interactions energy: -30.057 where: short stacking energy: -28.884 Base-Backbone interact. energy: -0.150 local terms energy: -63.317261 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -94.206178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.206178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.206178 (E_RNA) where: Base-Base interactions energy: -30.894 where: short stacking energy: -30.578 Base-Backbone interact. energy: 0.052 local terms energy: -63.364503 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -93.432205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.432205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.432205 (E_RNA) where: Base-Base interactions energy: -35.131 where: short stacking energy: -34.261 Base-Backbone interact. energy: -0.375 local terms energy: -57.926612 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -10.505 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -75.164327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.164327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.164327 (E_RNA) where: Base-Base interactions energy: -24.957 where: short stacking energy: -20.169 Base-Backbone interact. energy: -0.447 local terms energy: -49.760164 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -244.658286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.658286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.658286 (E_RNA) where: Base-Base interactions energy: -156.436 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.007 local terms energy: -88.214711 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -211.926638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926638 (E_RNA) where: Base-Base interactions energy: -141.166 where: short stacking energy: -54.389 Base-Backbone interact. energy: -0.289 local terms energy: -70.471418 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -213.665635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.665635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.665635 (E_RNA) where: Base-Base interactions energy: -138.981 where: short stacking energy: -71.359 Base-Backbone interact. energy: 1.736 local terms energy: -76.420794 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -197.155992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.155992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.155992 (E_RNA) where: Base-Base interactions energy: -126.943 where: short stacking energy: -45.221 Base-Backbone interact. energy: -0.489 local terms energy: -69.724253 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -168.945981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.945981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.945981 (E_RNA) where: Base-Base interactions energy: -100.050 where: short stacking energy: -47.903 Base-Backbone interact. energy: -0.189 local terms energy: -68.707094 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -216.683719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.683719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.683719 (E_RNA) where: Base-Base interactions energy: -140.897 where: short stacking energy: -55.557 Base-Backbone interact. energy: 0.416 local terms energy: -76.203208 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -13.716 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -104.303081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.303081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.303081 (E_RNA) where: Base-Base interactions energy: -34.682 where: short stacking energy: -27.628 Base-Backbone interact. energy: -0.154 local terms energy: -69.467735 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -95.040971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.040971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.040971 (E_RNA) where: Base-Base interactions energy: -29.268 where: short stacking energy: -27.808 Base-Backbone interact. energy: -0.135 local terms energy: -65.638497 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -91.457271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.457271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.457271 (E_RNA) where: Base-Base interactions energy: -34.622 where: short stacking energy: -26.234 Base-Backbone interact. energy: -0.545 local terms energy: -56.290048 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -81.362146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.362146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.362146 (E_RNA) where: Base-Base interactions energy: -28.560 where: short stacking energy: -28.560 Base-Backbone interact. energy: -0.410 local terms energy: -52.392152 where: bonds (distance) C4'-P energy: -9.163 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -235.406313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.406313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.406313 (E_RNA) where: Base-Base interactions energy: -143.471 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.019 local terms energy: -91.916825 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -255.700706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.700706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.700706 (E_RNA) where: Base-Base interactions energy: -184.399 where: short stacking energy: -56.134 Base-Backbone interact. energy: -1.063 local terms energy: -70.238482 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -217.816628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.816628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.816628 (E_RNA) where: Base-Base interactions energy: -140.007 where: short stacking energy: -66.604 Base-Backbone interact. energy: 0.986 local terms energy: -78.796418 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -207.706414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.706414 (E_RNA) where: Base-Base interactions energy: -127.530 where: short stacking energy: -46.760 Base-Backbone interact. energy: -0.461 local terms energy: -79.715484 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -11.137 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -170.494323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.494323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.494323 (E_RNA) where: Base-Base interactions energy: -102.424 where: short stacking energy: -44.694 Base-Backbone interact. energy: -0.033 local terms energy: -68.038156 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -224.685435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.685435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.685435 (E_RNA) where: Base-Base interactions energy: -140.798 where: short stacking energy: -55.921 Base-Backbone interact. energy: -0.202 local terms energy: -83.685440 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -106.584227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.584227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.584227 (E_RNA) where: Base-Base interactions energy: -42.449 where: short stacking energy: -36.718 Base-Backbone interact. energy: -0.163 local terms energy: -63.972329 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -109.491289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.491289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.491289 (E_RNA) where: Base-Base interactions energy: -50.451 where: short stacking energy: -33.229 Base-Backbone interact. energy: -0.059 local terms energy: -58.981477 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -86.236482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.236482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.236482 (E_RNA) where: Base-Base interactions energy: -28.289 where: short stacking energy: -19.857 Base-Backbone interact. energy: -0.371 local terms energy: -57.576054 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -82.327586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.327586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.327586 (E_RNA) where: Base-Base interactions energy: -30.024 where: short stacking energy: -24.037 Base-Backbone interact. energy: -0.243 local terms energy: -52.060161 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -6.960 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -255.143971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.143971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.143971 (E_RNA) where: Base-Base interactions energy: -171.097 where: short stacking energy: -54.244 Base-Backbone interact. energy: -0.467 local terms energy: -83.580145 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -232.875145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.875145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.875145 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -65.119 Base-Backbone interact. energy: 0.841 local terms energy: -85.528102 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -17.647 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -218.080850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.080850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.080850 (E_RNA) where: Base-Base interactions energy: -135.954 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.130 local terms energy: -81.997127 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -20.463 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -216.293587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.293587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.293587 (E_RNA) where: Base-Base interactions energy: -137.748 where: short stacking energy: -55.040 Base-Backbone interact. energy: -0.033 local terms energy: -78.512903 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -234.116059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.116059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.116059 (E_RNA) where: Base-Base interactions energy: -157.348 where: short stacking energy: -61.724 Base-Backbone interact. energy: -0.210 local terms energy: -76.558207 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -158.079736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.079736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.079736 (E_RNA) where: Base-Base interactions energy: -87.357 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.284 local terms energy: -70.438785 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -13.471 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -95.180342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.180342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.180342 (E_RNA) where: Base-Base interactions energy: -30.013 where: short stacking energy: -24.019 Base-Backbone interact. energy: 0.199 local terms energy: -65.366751 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -92.756409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.756409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.756409 (E_RNA) where: Base-Base interactions energy: -31.210 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.774 local terms energy: -60.772126 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -92.975883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.975883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.975883 (E_RNA) where: Base-Base interactions energy: -36.676 where: short stacking energy: -22.244 Base-Backbone interact. energy: -0.149 local terms energy: -56.150571 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: 5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -83.266679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.266679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.266679 (E_RNA) where: Base-Base interactions energy: -20.565 where: short stacking energy: -21.565 Base-Backbone interact. energy: -0.180 local terms energy: -62.522047 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -271.015004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.015004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.015004 (E_RNA) where: Base-Base interactions energy: -186.118 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.631 local terms energy: -84.266061 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -235.881733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.881733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.881733 (E_RNA) where: Base-Base interactions energy: -150.113 where: short stacking energy: -64.674 Base-Backbone interact. energy: -0.010 local terms energy: -85.757972 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -216.374475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.374475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.374475 (E_RNA) where: Base-Base interactions energy: -125.966 where: short stacking energy: -72.060 Base-Backbone interact. energy: -0.095 local terms energy: -90.312729 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -20.866 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -239.857489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.857489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.857489 (E_RNA) where: Base-Base interactions energy: -162.173 where: short stacking energy: -64.391 Base-Backbone interact. energy: 0.969 local terms energy: -78.653321 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -217.735104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.735104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.735104 (E_RNA) where: Base-Base interactions energy: -128.397 where: short stacking energy: -57.124 Base-Backbone interact. energy: -0.873 local terms energy: -88.465200 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -173.062385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.062385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.062385 (E_RNA) where: Base-Base interactions energy: -108.675 where: short stacking energy: -44.593 Base-Backbone interact. energy: -0.163 local terms energy: -64.224503 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -8.898 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -100.302124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.302124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.302124 (E_RNA) where: Base-Base interactions energy: -36.981 where: short stacking energy: -29.931 Base-Backbone interact. energy: -1.083 local terms energy: -62.238330 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -94.656429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.656429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.656429 (E_RNA) where: Base-Base interactions energy: -30.731 where: short stacking energy: -30.761 Base-Backbone interact. energy: -0.390 local terms energy: -63.536076 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -106.931385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.931385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.931385 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -35.986 Base-Backbone interact. energy: -0.151 local terms energy: -68.350673 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -76.059583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.059583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.059583 (E_RNA) where: Base-Base interactions energy: -30.746 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.323 local terms energy: -44.990720 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: 0.221 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -264.980516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.980516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.980516 (E_RNA) where: Base-Base interactions energy: -186.001 where: short stacking energy: -56.653 Base-Backbone interact. energy: -2.124 local terms energy: -76.856091 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -225.590230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.590230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.590230 (E_RNA) where: Base-Base interactions energy: -139.767 where: short stacking energy: -59.037 Base-Backbone interact. energy: -0.307 local terms energy: -85.515695 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -11.739 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -244.780398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.780398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.780398 (E_RNA) where: Base-Base interactions energy: -164.434 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.103 local terms energy: -80.243226 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -18.153 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: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -214.809563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.809563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.809563 (E_RNA) where: Base-Base interactions energy: -130.680 where: short stacking energy: -59.852 Base-Backbone interact. energy: -0.075 local terms energy: -84.054162 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -18.419 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -177.672101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.672101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.672101 (E_RNA) where: Base-Base interactions energy: -101.027 where: short stacking energy: -35.691 Base-Backbone interact. energy: -0.109 local terms energy: -76.536748 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -209.616393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.616393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.616393 (E_RNA) where: Base-Base interactions energy: -140.955 where: short stacking energy: -61.334 Base-Backbone interact. energy: -0.544 local terms energy: -68.118051 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -7.850 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: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -90.656893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.656893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.656893 (E_RNA) where: Base-Base interactions energy: -37.515 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.022 local terms energy: -53.120285 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -107.261845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.261845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.261845 (E_RNA) where: Base-Base interactions energy: -42.553 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.083 local terms energy: -64.626504 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -10.411 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: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -90.994540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.994540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.994540 (E_RNA) where: Base-Base interactions energy: -36.009 where: short stacking energy: -18.698 Base-Backbone interact. energy: 1.383 local terms energy: -56.368495 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -105.008982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.008982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.008982 (E_RNA) where: Base-Base interactions energy: -46.755 where: short stacking energy: -21.096 Base-Backbone interact. energy: -0.748 local terms energy: -57.506318 where: bonds (distance) C4'-P energy: -4.409 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -258.312818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.312818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.312818 (E_RNA) where: Base-Base interactions energy: -182.398 where: short stacking energy: -54.091 Base-Backbone interact. energy: -1.251 local terms energy: -74.663539 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -15.335 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -245.524478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.524478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.524478 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -60.453 Base-Backbone interact. energy: -0.494 local terms energy: -87.243213 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -227.544150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.544150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.544150 (E_RNA) where: Base-Base interactions energy: -135.740 where: short stacking energy: -54.027 Base-Backbone interact. energy: -0.240 local terms energy: -91.564496 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -206.333396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.333396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.333396 (E_RNA) where: Base-Base interactions energy: -127.212 where: short stacking energy: -61.499 Base-Backbone interact. energy: -0.089 local terms energy: -79.032218 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -21.245 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -175.077852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.077852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.077852 (E_RNA) where: Base-Base interactions energy: -110.530 where: short stacking energy: -51.814 Base-Backbone interact. energy: -0.357 local terms energy: -64.191054 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -190.628932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.628932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.628932 (E_RNA) where: Base-Base interactions energy: -117.780 where: short stacking energy: -49.598 Base-Backbone interact. energy: -0.396 local terms energy: -72.453036 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -108.280979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.280979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.280979 (E_RNA) where: Base-Base interactions energy: -53.963 where: short stacking energy: -38.836 Base-Backbone interact. energy: -0.008 local terms energy: -54.309767 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -88.952161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.952161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.952161 (E_RNA) where: Base-Base interactions energy: -37.615 where: short stacking energy: -25.903 Base-Backbone interact. energy: -0.102 local terms energy: -51.235308 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -96.190836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.190836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.190836 (E_RNA) where: Base-Base interactions energy: -37.116 where: short stacking energy: -37.116 Base-Backbone interact. energy: -0.094 local terms energy: -58.981223 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -76.364607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.364607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.364607 (E_RNA) where: Base-Base interactions energy: -26.723 where: short stacking energy: -22.079 Base-Backbone interact. energy: 1.038 local terms energy: -50.680092 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -4.394 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -262.653530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.653530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.653530 (E_RNA) where: Base-Base interactions energy: -179.642 where: short stacking energy: -55.394 Base-Backbone interact. energy: -1.437 local terms energy: -81.574528 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -250.380873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.380873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.380873 (E_RNA) where: Base-Base interactions energy: -168.277 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.580 local terms energy: -81.524321 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -233.717934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.717934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717934 (E_RNA) where: Base-Base interactions energy: -153.739 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.173 local terms energy: -79.805919 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -194.611455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.611455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.611455 (E_RNA) where: Base-Base interactions energy: -115.348 where: short stacking energy: -54.571 Base-Backbone interact. energy: -0.008 local terms energy: -79.254998 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -225.109443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.109443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.109443 (E_RNA) where: Base-Base interactions energy: -157.946 where: short stacking energy: -60.460 Base-Backbone interact. energy: 0.566 local terms energy: -67.729856 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -166.029744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.029744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.029744 (E_RNA) where: Base-Base interactions energy: -95.071 where: short stacking energy: -50.059 Base-Backbone interact. energy: -0.136 local terms energy: -70.822948 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -102.382965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.382965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.382965 (E_RNA) where: Base-Base interactions energy: -40.428 where: short stacking energy: -29.200 Base-Backbone interact. energy: -0.226 local terms energy: -61.728649 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -90.999197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.999197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.999197 (E_RNA) where: Base-Base interactions energy: -30.787 where: short stacking energy: -30.002 Base-Backbone interact. energy: 0.164 local terms energy: -60.376013 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -94.513365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.513365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.513365 (E_RNA) where: Base-Base interactions energy: -41.584 where: short stacking energy: -29.989 Base-Backbone interact. energy: -0.057 local terms energy: -52.872170 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -82.324005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.324005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.324005 (E_RNA) where: Base-Base interactions energy: -28.430 where: short stacking energy: -24.088 Base-Backbone interact. energy: 1.093 local terms energy: -54.987467 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -9.832 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -263.302827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.302827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.302827 (E_RNA) where: Base-Base interactions energy: -179.109 where: short stacking energy: -55.165 Base-Backbone interact. energy: -0.566 local terms energy: -83.627740 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -229.238689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.238689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.238689 (E_RNA) where: Base-Base interactions energy: -152.446 where: short stacking energy: -63.807 Base-Backbone interact. energy: 0.679 local terms energy: -77.471842 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -16.451 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -238.431271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.431271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.431271 (E_RNA) where: Base-Base interactions energy: -145.798 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.037 local terms energy: -92.596247 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -22.324 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -219.281232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.281232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.281232 (E_RNA) where: Base-Base interactions energy: -139.154 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.337 local terms energy: -79.790204 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -204.660210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.660210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.660210 (E_RNA) where: Base-Base interactions energy: -126.513 where: short stacking energy: -69.598 Base-Backbone interact. energy: -0.142 local terms energy: -78.005129 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -149.334288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.334288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.334288 (E_RNA) where: Base-Base interactions energy: -83.846 where: short stacking energy: -41.063 Base-Backbone interact. energy: -0.526 local terms energy: -64.961649 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -88.241498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.241498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.241498 (E_RNA) where: Base-Base interactions energy: -29.850 where: short stacking energy: -28.588 Base-Backbone interact. energy: 1.812 local terms energy: -60.203415 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -104.557204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.557204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.557204 (E_RNA) where: Base-Base interactions energy: -47.809 where: short stacking energy: -24.322 Base-Backbone interact. energy: -0.086 local terms energy: -56.662555 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -101.044632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.044632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.044632 (E_RNA) where: Base-Base interactions energy: -36.227 where: short stacking energy: -33.896 Base-Backbone interact. energy: -0.847 local terms energy: -63.970369 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -82.920945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.920945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.920945 (E_RNA) where: Base-Base interactions energy: -25.759 where: short stacking energy: -15.799 Base-Backbone interact. energy: -0.239 local terms energy: -56.922804 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: 3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -223.875481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.875481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.875481 (E_RNA) where: Base-Base interactions energy: -143.975 where: short stacking energy: -54.082 Base-Backbone interact. energy: -0.311 local terms energy: -79.589068 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -14.059 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: 122 Temperature: 0.950000 Total energy: -254.019813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.019813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.019813 (E_RNA) where: Base-Base interactions energy: -169.336 where: short stacking energy: -59.643 Base-Backbone interact. energy: -1.658 local terms energy: -83.026283 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -18.136 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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -229.194060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.194060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.194060 (E_RNA) where: Base-Base interactions energy: -152.448 where: short stacking energy: -65.519 Base-Backbone interact. energy: -1.017 local terms energy: -75.729110 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -227.971434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.971434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.971434 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -55.183 Base-Backbone interact. energy: 1.461 local terms energy: -77.329223 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -205.905918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.905918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.905918 (E_RNA) where: Base-Base interactions energy: -118.414 where: short stacking energy: -60.278 Base-Backbone interact. energy: -0.866 local terms energy: -86.625901 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -124.372784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.372784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.372784 (E_RNA) where: Base-Base interactions energy: -64.199 where: short stacking energy: -46.544 Base-Backbone interact. energy: -0.319 local terms energy: -59.854860 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -111.078239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.078239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.078239 (E_RNA) where: Base-Base interactions energy: -43.691 where: short stacking energy: -33.160 Base-Backbone interact. energy: -0.220 local terms energy: -67.167836 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -120.729449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.729449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.729449 (E_RNA) where: Base-Base interactions energy: -47.795 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.026 local terms energy: -72.908595 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -93.949164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.949164 (E_RNA) where: Base-Base interactions energy: -40.208 where: short stacking energy: -10.464 Base-Backbone interact. energy: -1.207 local terms energy: -52.534122 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: 4.479 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -83.605866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.605866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.605866 (E_RNA) where: Base-Base interactions energy: -28.112 where: short stacking energy: -27.257 Base-Backbone interact. energy: 1.266 local terms energy: -56.759841 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -9.203 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -246.773145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.773145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.773145 (E_RNA) where: Base-Base interactions energy: -160.359 where: short stacking energy: -57.080 Base-Backbone interact. energy: -1.053 local terms energy: -85.361267 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -255.936083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.936083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.936083 (E_RNA) where: Base-Base interactions energy: -172.653 where: short stacking energy: -66.531 Base-Backbone interact. energy: -0.247 local terms energy: -83.035815 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -236.757868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.757868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.757868 (E_RNA) where: Base-Base interactions energy: -151.093 where: short stacking energy: -66.417 Base-Backbone interact. energy: 0.724 local terms energy: -86.389022 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -14.255 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: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -219.624388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.624388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.624388 (E_RNA) where: Base-Base interactions energy: -148.321 where: short stacking energy: -52.383 Base-Backbone interact. energy: -2.147 local terms energy: -69.156634 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -194.119568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.119568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.119568 (E_RNA) where: Base-Base interactions energy: -122.237 where: short stacking energy: -52.382 Base-Backbone interact. energy: -0.120 local terms energy: -71.762746 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -15.714 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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -116.675246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.675246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.675246 (E_RNA) where: Base-Base interactions energy: -59.122 where: short stacking energy: -28.606 Base-Backbone interact. energy: -0.303 local terms energy: -57.250803 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -109.331580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331580 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -36.679 Base-Backbone interact. energy: -0.191 local terms energy: -67.949199 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -104.877035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.877035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.877035 (E_RNA) where: Base-Base interactions energy: -41.082 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.170 local terms energy: -63.624760 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -90.508084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.508084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.508084 (E_RNA) where: Base-Base interactions energy: -35.995 where: short stacking energy: -26.564 Base-Backbone interact. energy: -1.592 local terms energy: -52.921195 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: 5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -80.818425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.818425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.818425 (E_RNA) where: Base-Base interactions energy: -37.048 where: short stacking energy: -17.337 Base-Backbone interact. energy: -1.484 local terms energy: -42.286606 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -4.597 tors. eta vs tors. theta energy: 2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -254.244562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.244562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.244562 (E_RNA) where: Base-Base interactions energy: -177.527 where: short stacking energy: -62.565 Base-Backbone interact. energy: 0.904 local terms energy: -77.621297 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -249.638462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.638462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.638462 (E_RNA) where: Base-Base interactions energy: -165.445 where: short stacking energy: -68.035 Base-Backbone interact. energy: -0.382 local terms energy: -83.810784 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -230.113689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.113689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.113689 (E_RNA) where: Base-Base interactions energy: -155.078 where: short stacking energy: -61.225 Base-Backbone interact. energy: -0.226 local terms energy: -74.809876 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -19.200 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -219.334618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.334618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.334618 (E_RNA) where: Base-Base interactions energy: -147.780 where: short stacking energy: -65.392 Base-Backbone interact. energy: -0.841 local terms energy: -70.714252 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -16.517 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -190.117395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.117395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.117395 (E_RNA) where: Base-Base interactions energy: -113.802 where: short stacking energy: -52.325 Base-Backbone interact. energy: 0.310 local terms energy: -76.625592 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -143.363242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.363242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.363242 (E_RNA) where: Base-Base interactions energy: -81.299 where: short stacking energy: -38.771 Base-Backbone interact. energy: 0.213 local terms energy: -62.277912 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -6.208 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -109.022836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.022836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.022836 (E_RNA) where: Base-Base interactions energy: -40.017 where: short stacking energy: -34.853 Base-Backbone interact. energy: -0.394 local terms energy: -68.612118 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -8.016 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -85.356602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.356602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.356602 (E_RNA) where: Base-Base interactions energy: -27.155 where: short stacking energy: -26.317 Base-Backbone interact. energy: -0.069 local terms energy: -58.132675 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -112.067132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.067132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.067132 (E_RNA) where: Base-Base interactions energy: -53.172 where: short stacking energy: -28.627 Base-Backbone interact. energy: -0.045 local terms energy: -58.850281 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -78.334893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.334893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.334893 (E_RNA) where: Base-Base interactions energy: -28.646 where: short stacking energy: -28.646 Base-Backbone interact. energy: 0.403 local terms energy: -50.091297 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -258.458933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.458933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.458933 (E_RNA) where: Base-Base interactions energy: -176.182 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.427 local terms energy: -81.850570 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -235.316095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.316095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.316095 (E_RNA) where: Base-Base interactions energy: -153.655 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.272 local terms energy: -81.389825 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -15.944 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -240.624796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.624796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.624796 (E_RNA) where: Base-Base interactions energy: -158.659 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.209 local terms energy: -81.756809 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -208.378816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.378816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.378816 (E_RNA) where: Base-Base interactions energy: -130.886 where: short stacking energy: -58.699 Base-Backbone interact. energy: 0.080 local terms energy: -77.572891 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -219.073962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.073962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.073962 (E_RNA) where: Base-Base interactions energy: -132.626 where: short stacking energy: -58.973 Base-Backbone interact. energy: -0.904 local terms energy: -85.543144 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -22.335 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -149.154165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.154165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.154165 (E_RNA) where: Base-Base interactions energy: -88.161 where: short stacking energy: -37.036 Base-Backbone interact. energy: -0.403 local terms energy: -60.590676 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -11.019 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -98.965015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.965015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.965015 (E_RNA) where: Base-Base interactions energy: -41.903 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.132 local terms energy: -56.929746 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -101.816520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.816520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.816520 (E_RNA) where: Base-Base interactions energy: -43.350 where: short stacking energy: -28.448 Base-Backbone interact. energy: -0.184 local terms energy: -58.282538 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -87.057966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.057966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.057966 (E_RNA) where: Base-Base interactions energy: -34.309 where: short stacking energy: -26.337 Base-Backbone interact. energy: -0.115 local terms energy: -52.634263 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -6.512 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -84.598350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.598350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.598350 (E_RNA) where: Base-Base interactions energy: -30.076 where: short stacking energy: -26.030 Base-Backbone interact. energy: 0.382 local terms energy: -54.905139 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -239.760625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.760625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.760625 (E_RNA) where: Base-Base interactions energy: -153.175 where: short stacking energy: -57.750 Base-Backbone interact. energy: -1.012 local terms energy: -85.573132 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -252.342663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.342663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342663 (E_RNA) where: Base-Base interactions energy: -172.608 where: short stacking energy: -56.725 Base-Backbone interact. energy: -2.472 local terms energy: -77.262461 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -230.833154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.833154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.833154 (E_RNA) where: Base-Base interactions energy: -159.622 where: short stacking energy: -48.291 Base-Backbone interact. energy: -0.441 local terms energy: -70.769626 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -212.019123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.019123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.019123 (E_RNA) where: Base-Base interactions energy: -142.372 where: short stacking energy: -62.245 Base-Backbone interact. energy: 0.485 local terms energy: -70.132192 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -10.543 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -9.461 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -215.323176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.323176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.323176 (E_RNA) where: Base-Base interactions energy: -129.513 where: short stacking energy: -61.676 Base-Backbone interact. energy: -0.079 local terms energy: -85.730662 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -156.014068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.014068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.014068 (E_RNA) where: Base-Base interactions energy: -82.181 where: short stacking energy: -49.616 Base-Backbone interact. energy: -0.058 local terms energy: -73.775484 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -108.343398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.343398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.343398 (E_RNA) where: Base-Base interactions energy: -39.867 where: short stacking energy: -25.473 Base-Backbone interact. energy: -0.069 local terms energy: -68.407446 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -7.842 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: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -126.991266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.991266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.991266 (E_RNA) where: Base-Base interactions energy: -72.369 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.139 local terms energy: -54.482859 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -106.771576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.771576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.771576 (E_RNA) where: Base-Base interactions energy: -39.602 where: short stacking energy: -34.128 Base-Backbone interact. energy: 0.346 local terms energy: -67.515423 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -78.499583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.499583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.499583 (E_RNA) where: Base-Base interactions energy: -20.235 where: short stacking energy: -18.188 Base-Backbone interact. energy: -0.714 local terms energy: -57.549916 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -242.148789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.148789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.148789 (E_RNA) where: Base-Base interactions energy: -167.598 where: short stacking energy: -61.317 Base-Backbone interact. energy: -0.166 local terms energy: -74.384963 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -230.172061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.172061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.172061 (E_RNA) where: Base-Base interactions energy: -152.781 where: short stacking energy: -55.375 Base-Backbone interact. energy: -1.161 local terms energy: -76.230207 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -250.454270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.454270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.454270 (E_RNA) where: Base-Base interactions energy: -173.665 where: short stacking energy: -61.816 Base-Backbone interact. energy: 1.040 local terms energy: -77.829068 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -14.285 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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -198.902118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.902118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.902118 (E_RNA) where: Base-Base interactions energy: -128.737 where: short stacking energy: -51.610 Base-Backbone interact. energy: -0.036 local terms energy: -70.129228 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -206.007983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.007983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.007983 (E_RNA) where: Base-Base interactions energy: -128.963 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.337 local terms energy: -76.707658 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -169.602045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.602045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.602045 (E_RNA) where: Base-Base interactions energy: -102.768 where: short stacking energy: -50.357 Base-Backbone interact. energy: 0.473 local terms energy: -67.306394 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -110.465176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.465176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.465176 (E_RNA) where: Base-Base interactions energy: -58.253 where: short stacking energy: -44.297 Base-Backbone interact. energy: -0.263 local terms energy: -51.949151 where: bonds (distance) C4'-P energy: -9.989 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -10.449 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -96.169223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.169223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.169223 (E_RNA) where: Base-Base interactions energy: -30.584 where: short stacking energy: -26.271 Base-Backbone interact. energy: -0.268 local terms energy: -65.317500 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -92.109008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.109008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.109008 (E_RNA) where: Base-Base interactions energy: -39.864 where: short stacking energy: -18.241 Base-Backbone interact. energy: -0.156 local terms energy: -52.088648 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -10.005 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -86.079029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.079029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.079029 (E_RNA) where: Base-Base interactions energy: -35.086 where: short stacking energy: -27.836 Base-Backbone interact. energy: 0.237 local terms energy: -51.230604 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -246.716900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.716900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.716900 (E_RNA) where: Base-Base interactions energy: -160.549 where: short stacking energy: -65.599 Base-Backbone interact. energy: -0.011 local terms energy: -86.156790 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -18.482 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -242.336133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.336133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.336133 (E_RNA) where: Base-Base interactions energy: -160.420 where: short stacking energy: -59.007 Base-Backbone interact. energy: 1.193 local terms energy: -83.108662 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -245.900574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.900574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.900574 (E_RNA) where: Base-Base interactions energy: -167.921 where: short stacking energy: -61.772 Base-Backbone interact. energy: 1.781 local terms energy: -79.761368 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -222.252734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252734 (E_RNA) where: Base-Base interactions energy: -141.753 where: short stacking energy: -59.752 Base-Backbone interact. energy: -0.248 local terms energy: -80.252165 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -179.267029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.267029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.267029 (E_RNA) where: Base-Base interactions energy: -106.029 where: short stacking energy: -48.017 Base-Backbone interact. energy: -0.133 local terms energy: -73.105545 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -198.166234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.166234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.166234 (E_RNA) where: Base-Base interactions energy: -113.902 where: short stacking energy: -54.737 Base-Backbone interact. energy: -0.197 local terms energy: -84.067290 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -97.897919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.897919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.897919 (E_RNA) where: Base-Base interactions energy: -41.248 where: short stacking energy: -28.712 Base-Backbone interact. energy: -0.391 local terms energy: -56.259367 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -5.066 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -103.089825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.089825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.089825 (E_RNA) where: Base-Base interactions energy: -39.603 where: short stacking energy: -39.603 Base-Backbone interact. energy: -0.230 local terms energy: -63.256908 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -86.097329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.097329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.097329 (E_RNA) where: Base-Base interactions energy: -27.849 where: short stacking energy: -25.240 Base-Backbone interact. energy: -0.054 local terms energy: -58.194551 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -103.323011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.323011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.323011 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -28.212 Base-Backbone interact. energy: 1.164 local terms energy: -63.606794 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -254.373867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.373867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.373867 (E_RNA) where: Base-Base interactions energy: -169.883 where: short stacking energy: -60.411 Base-Backbone interact. energy: -0.171 local terms energy: -84.320404 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -250.167503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.167503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.167503 (E_RNA) where: Base-Base interactions energy: -178.332 where: short stacking energy: -52.437 Base-Backbone interact. energy: -1.201 local terms energy: -70.634219 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -15.079 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -232.525353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.525353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.525353 (E_RNA) where: Base-Base interactions energy: -156.771 where: short stacking energy: -57.012 Base-Backbone interact. energy: -0.195 local terms energy: -75.560129 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -14.324 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -220.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.942251 (E_RNA) where: Base-Base interactions energy: -141.912 where: short stacking energy: -53.901 Base-Backbone interact. energy: -2.599 local terms energy: -76.431276 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -173.836611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.836611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.836611 (E_RNA) where: Base-Base interactions energy: -94.997 where: short stacking energy: -51.133 Base-Backbone interact. energy: -0.207 local terms energy: -78.632588 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -163.512432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.512432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.512432 (E_RNA) where: Base-Base interactions energy: -88.130 where: short stacking energy: -49.818 Base-Backbone interact. energy: -0.413 local terms energy: -74.968808 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -101.370667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.370667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.370667 (E_RNA) where: Base-Base interactions energy: -35.255 where: short stacking energy: -35.255 Base-Backbone interact. energy: -0.090 local terms energy: -66.025893 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -104.568005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.568005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.568005 (E_RNA) where: Base-Base interactions energy: -33.144 where: short stacking energy: -30.463 Base-Backbone interact. energy: -0.139 local terms energy: -71.285325 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -95.393723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.393723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.393723 (E_RNA) where: Base-Base interactions energy: -32.788 where: short stacking energy: -32.788 Base-Backbone interact. energy: -0.033 local terms energy: -62.573014 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -82.453356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.453356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.453356 (E_RNA) where: Base-Base interactions energy: -23.840 where: short stacking energy: -23.840 Base-Backbone interact. energy: 0.010 local terms energy: -58.623794 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -250.303030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.303030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.303030 (E_RNA) where: Base-Base interactions energy: -186.083 where: short stacking energy: -62.207 Base-Backbone interact. energy: -0.373 local terms energy: -63.846660 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -0.873 tors. eta vs tors. theta energy: -18.927 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: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -253.988007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.988007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.988007 (E_RNA) where: Base-Base interactions energy: -172.238 where: short stacking energy: -64.219 Base-Backbone interact. energy: -0.229 local terms energy: -81.520483 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -17.332 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -222.295612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.295612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.295612 (E_RNA) where: Base-Base interactions energy: -147.970 where: short stacking energy: -70.996 Base-Backbone interact. energy: -0.331 local terms energy: -73.994672 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -7.519 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -223.828052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.828052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.828052 (E_RNA) where: Base-Base interactions energy: -145.404 where: short stacking energy: -52.648 Base-Backbone interact. energy: -1.529 local terms energy: -76.895064 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -15.724 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -194.842775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.842775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.842775 (E_RNA) where: Base-Base interactions energy: -128.369 where: short stacking energy: -55.177 Base-Backbone interact. energy: -0.400 local terms energy: -66.074560 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -162.946563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.946563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.946563 (E_RNA) where: Base-Base interactions energy: -95.823 where: short stacking energy: -55.416 Base-Backbone interact. energy: -0.123 local terms energy: -67.000963 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -94.984652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.984652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.984652 (E_RNA) where: Base-Base interactions energy: -35.020 where: short stacking energy: -24.188 Base-Backbone interact. energy: -1.160 local terms energy: -58.804642 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -10.902 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -84.761360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.761360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.761360 (E_RNA) where: Base-Base interactions energy: -22.543 where: short stacking energy: -20.306 Base-Backbone interact. energy: -0.505 local terms energy: -61.713441 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -94.556599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.556599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.556599 (E_RNA) where: Base-Base interactions energy: -33.470 where: short stacking energy: -30.953 Base-Backbone interact. energy: -0.207 local terms energy: -60.879115 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: 1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -80.542474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.542474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.542474 (E_RNA) where: Base-Base interactions energy: -31.563 where: short stacking energy: -22.291 Base-Backbone interact. energy: -0.075 local terms energy: -48.904510 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -255.565484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.565484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.565484 (E_RNA) where: Base-Base interactions energy: -172.559 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.400 local terms energy: -82.606411 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -18.959 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -232.938723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.938723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.938723 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -63.626 Base-Backbone interact. energy: -0.155 local terms energy: -84.690463 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -227.225385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.225385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.225385 (E_RNA) where: Base-Base interactions energy: -155.930 where: short stacking energy: -53.031 Base-Backbone interact. energy: -0.030 local terms energy: -71.265126 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -11.408 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -214.333957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.333957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.333957 (E_RNA) where: Base-Base interactions energy: -138.457 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.910 local terms energy: -74.966682 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -167.684601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.684601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.684601 (E_RNA) where: Base-Base interactions energy: -88.826 where: short stacking energy: -42.428 Base-Backbone interact. energy: -0.160 local terms energy: -78.698997 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -12.101 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -158.130178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.130178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.130178 (E_RNA) where: Base-Base interactions energy: -92.594 where: short stacking energy: -54.193 Base-Backbone interact. energy: -0.045 local terms energy: -65.491027 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -106.565697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.565697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.565697 (E_RNA) where: Base-Base interactions energy: -34.770 where: short stacking energy: -28.618 Base-Backbone interact. energy: -0.031 local terms energy: -71.765287 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -92.791854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.791854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.791854 (E_RNA) where: Base-Base interactions energy: -35.219 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.670 local terms energy: -56.903470 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -2.701 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -76.944038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.944038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.944038 (E_RNA) where: Base-Base interactions energy: -32.104 where: short stacking energy: -27.073 Base-Backbone interact. energy: 0.010 local terms energy: -44.850527 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -2.203 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -82.245612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.245612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.245612 (E_RNA) where: Base-Base interactions energy: -23.659 where: short stacking energy: -17.084 Base-Backbone interact. energy: -0.045 local terms energy: -58.540900 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -258.831129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.831129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.831129 (E_RNA) where: Base-Base interactions energy: -180.985 where: short stacking energy: -64.547 Base-Backbone interact. energy: -0.323 local terms energy: -77.522244 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -243.076596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.076596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.076596 (E_RNA) where: Base-Base interactions energy: -158.369 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.072 local terms energy: -84.634838 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -19.559 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -231.833986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.833986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.833986 (E_RNA) where: Base-Base interactions energy: -144.061 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.249 local terms energy: -87.523781 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -20.067 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: 132 Temperature: 1.050000 Total energy: -207.906161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.906161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.906161 (E_RNA) where: Base-Base interactions energy: -140.199 where: short stacking energy: -55.885 Base-Backbone interact. energy: -0.208 local terms energy: -67.499613 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -184.280030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.280030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.280030 (E_RNA) where: Base-Base interactions energy: -110.489 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.308 local terms energy: -73.483403 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -162.628755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.628755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.628755 (E_RNA) where: Base-Base interactions energy: -98.741 where: short stacking energy: -45.968 Base-Backbone interact. energy: -0.176 local terms energy: -63.712469 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -100.674172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.674172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.674172 (E_RNA) where: Base-Base interactions energy: -41.150 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.119 local terms energy: -59.405878 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -94.932640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.932640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.932640 (E_RNA) where: Base-Base interactions energy: -38.491 where: short stacking energy: -26.818 Base-Backbone interact. energy: -0.441 local terms energy: -56.000911 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -88.533041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.533041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.533041 (E_RNA) where: Base-Base interactions energy: -30.623 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.004 local terms energy: -57.906094 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -79.515894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.515894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.515894 (E_RNA) where: Base-Base interactions energy: -24.786 where: short stacking energy: -17.191 Base-Backbone interact. energy: -0.385 local terms energy: -54.344982 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -3.575 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -262.689330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.689330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.689330 (E_RNA) where: Base-Base interactions energy: -181.258 where: short stacking energy: -54.890 Base-Backbone interact. energy: -0.721 local terms energy: -80.709696 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -18.280 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -231.376702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.376702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.376702 (E_RNA) where: Base-Base interactions energy: -154.133 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.838 local terms energy: -76.405445 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -234.025892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.025892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.025892 (E_RNA) where: Base-Base interactions energy: -154.721 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.177 local terms energy: -79.128265 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -222.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.947751 (E_RNA) where: Base-Base interactions energy: -142.039 where: short stacking energy: -53.498 Base-Backbone interact. energy: -0.671 local terms energy: -80.237827 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -20.201 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -183.484662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.484662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.484662 (E_RNA) where: Base-Base interactions energy: -98.609 where: short stacking energy: -41.730 Base-Backbone interact. energy: -1.402 local terms energy: -83.474341 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -13.832 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -153.630639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.630639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.630639 (E_RNA) where: Base-Base interactions energy: -81.154 where: short stacking energy: -41.439 Base-Backbone interact. energy: -0.205 local terms energy: -72.271422 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -9.192 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -101.594745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.594745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.594745 (E_RNA) where: Base-Base interactions energy: -31.614 where: short stacking energy: -31.132 Base-Backbone interact. energy: -0.255 local terms energy: -69.725180 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -102.572386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.572386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.572386 (E_RNA) where: Base-Base interactions energy: -42.836 where: short stacking energy: -21.413 Base-Backbone interact. energy: -0.151 local terms energy: -59.585172 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -104.974915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.974915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.974915 (E_RNA) where: Base-Base interactions energy: -52.397 where: short stacking energy: -35.007 Base-Backbone interact. energy: 0.460 local terms energy: -53.037770 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -4.113 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -86.452776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.452776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.452776 (E_RNA) where: Base-Base interactions energy: -26.156 where: short stacking energy: -16.013 Base-Backbone interact. energy: -0.173 local terms energy: -60.123770 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -9.786 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -257.291615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.291615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.291615 (E_RNA) where: Base-Base interactions energy: -178.851 where: short stacking energy: -54.948 Base-Backbone interact. energy: -0.695 local terms energy: -77.745842 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -234.353436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.353436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.353436 (E_RNA) where: Base-Base interactions energy: -157.603 where: short stacking energy: -53.902 Base-Backbone interact. energy: -0.650 local terms energy: -76.100519 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -220.119723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.119723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.119723 (E_RNA) where: Base-Base interactions energy: -143.827 where: short stacking energy: -55.416 Base-Backbone interact. energy: 0.373 local terms energy: -76.665655 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -17.372 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -232.020507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.020507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.020507 (E_RNA) where: Base-Base interactions energy: -152.908 where: short stacking energy: -61.488 Base-Backbone interact. energy: -0.197 local terms energy: -78.915316 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -19.726 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: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -180.338837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.338837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.338837 (E_RNA) where: Base-Base interactions energy: -102.476 where: short stacking energy: -50.477 Base-Backbone interact. energy: -1.112 local terms energy: -76.750422 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -166.181683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.181683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.181683 (E_RNA) where: Base-Base interactions energy: -91.208 where: short stacking energy: -48.351 Base-Backbone interact. energy: 0.565 local terms energy: -75.538304 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -104.029866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.029866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.029866 (E_RNA) where: Base-Base interactions energy: -37.767 where: short stacking energy: -37.967 Base-Backbone interact. energy: -0.106 local terms energy: -66.157023 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -98.209446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.209446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.209446 (E_RNA) where: Base-Base interactions energy: -35.609 where: short stacking energy: -23.191 Base-Backbone interact. energy: 0.722 local terms energy: -63.322105 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -13.885 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -87.550924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.550924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.550924 (E_RNA) where: Base-Base interactions energy: -30.079 where: short stacking energy: -17.345 Base-Backbone interact. energy: -0.306 local terms energy: -57.166153 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -85.273918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.273918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.273918 (E_RNA) where: Base-Base interactions energy: -31.769 where: short stacking energy: -14.945 Base-Backbone interact. energy: 0.471 local terms energy: -53.976298 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -255.118121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.118121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.118121 (E_RNA) where: Base-Base interactions energy: -183.422 where: short stacking energy: -50.435 Base-Backbone interact. energy: -0.892 local terms energy: -70.804094 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -2.842 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -229.243993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.243993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.243993 (E_RNA) where: Base-Base interactions energy: -138.359 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.333 local terms energy: -90.551963 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -227.836312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.836312 (E_RNA) where: Base-Base interactions energy: -154.652 where: short stacking energy: -57.223 Base-Backbone interact. energy: -0.164 local terms energy: -73.019997 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -231.603922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.603922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.603922 (E_RNA) where: Base-Base interactions energy: -154.419 where: short stacking energy: -63.099 Base-Backbone interact. energy: 0.997 local terms energy: -78.181719 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -186.026633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.026633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.026633 (E_RNA) where: Base-Base interactions energy: -103.370 where: short stacking energy: -49.808 Base-Backbone interact. energy: 1.357 local terms energy: -84.014081 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -167.849405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.849405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.849405 (E_RNA) where: Base-Base interactions energy: -99.410 where: short stacking energy: -53.995 Base-Backbone interact. energy: -0.061 local terms energy: -68.378718 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -91.591066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.591066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.591066 (E_RNA) where: Base-Base interactions energy: -31.949 where: short stacking energy: -31.949 Base-Backbone interact. energy: -0.182 local terms energy: -59.460264 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -91.585894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.585894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.585894 (E_RNA) where: Base-Base interactions energy: -31.473 where: short stacking energy: -26.997 Base-Backbone interact. energy: -0.193 local terms energy: -59.920240 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -83.386606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.386606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.386606 (E_RNA) where: Base-Base interactions energy: -23.537 where: short stacking energy: -23.537 Base-Backbone interact. energy: 1.067 local terms energy: -60.916066 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -90.134034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.134034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.134034 (E_RNA) where: Base-Base interactions energy: -33.535 where: short stacking energy: -32.439 Base-Backbone interact. energy: -0.109 local terms energy: -56.489952 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -258.203309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.203309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.203309 (E_RNA) where: Base-Base interactions energy: -172.631 where: short stacking energy: -61.052 Base-Backbone interact. energy: -1.092 local terms energy: -84.480402 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -223.498016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.498016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.498016 (E_RNA) where: Base-Base interactions energy: -145.047 where: short stacking energy: -59.465 Base-Backbone interact. energy: -0.495 local terms energy: -77.956310 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -231.545807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.545807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.545807 (E_RNA) where: Base-Base interactions energy: -153.077 where: short stacking energy: -65.342 Base-Backbone interact. energy: 0.887 local terms energy: -79.355486 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -12.434 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: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -231.762824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.762824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.762824 (E_RNA) where: Base-Base interactions energy: -155.102 where: short stacking energy: -65.135 Base-Backbone interact. energy: -1.379 local terms energy: -75.281272 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -17.793 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -183.064797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.064797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.064797 (E_RNA) where: Base-Base interactions energy: -98.438 where: short stacking energy: -55.390 Base-Backbone interact. energy: -0.477 local terms energy: -84.149917 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.246 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -171.366257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.366257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.366257 (E_RNA) where: Base-Base interactions energy: -98.129 where: short stacking energy: -51.579 Base-Backbone interact. energy: -0.879 local terms energy: -72.357817 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -96.796669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.796669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.796669 (E_RNA) where: Base-Base interactions energy: -34.966 where: short stacking energy: -23.657 Base-Backbone interact. energy: -0.187 local terms energy: -61.644124 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -99.495252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.495252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.495252 (E_RNA) where: Base-Base interactions energy: -44.562 where: short stacking energy: -25.963 Base-Backbone interact. energy: 0.736 local terms energy: -55.669344 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -84.114046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.114046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.114046 (E_RNA) where: Base-Base interactions energy: -26.312 where: short stacking energy: -21.606 Base-Backbone interact. energy: -1.048 local terms energy: -56.754367 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: 1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -88.079006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.079006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.079006 (E_RNA) where: Base-Base interactions energy: -32.497 where: short stacking energy: -31.337 Base-Backbone interact. energy: -0.312 local terms energy: -55.269745 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -257.794614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.794614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.794614 (E_RNA) where: Base-Base interactions energy: -184.214 where: short stacking energy: -68.909 Base-Backbone interact. energy: 0.044 local terms energy: -73.623838 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -6.801 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -237.693072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.693072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.693072 (E_RNA) where: Base-Base interactions energy: -151.549 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.946 local terms energy: -85.197484 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -222.972092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.972092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.972092 (E_RNA) where: Base-Base interactions energy: -152.147 where: short stacking energy: -53.591 Base-Backbone interact. energy: -1.239 local terms energy: -69.586092 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -6.408 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -238.735912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.735912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.735912 (E_RNA) where: Base-Base interactions energy: -151.331 where: short stacking energy: -59.232 Base-Backbone interact. energy: -0.258 local terms energy: -87.147198 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -22.031 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -181.894592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.894592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.894592 (E_RNA) where: Base-Base interactions energy: -113.148 where: short stacking energy: -55.720 Base-Backbone interact. energy: -0.306 local terms energy: -68.440391 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -16.010 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -176.775769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.775769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.775769 (E_RNA) where: Base-Base interactions energy: -110.002 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.094 local terms energy: -66.679987 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -115.008299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.008299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.008299 (E_RNA) where: Base-Base interactions energy: -57.424 where: short stacking energy: -37.477 Base-Backbone interact. energy: -0.456 local terms energy: -57.128904 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -115.050332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.050332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.050332 (E_RNA) where: Base-Base interactions energy: -53.604 where: short stacking energy: -28.882 Base-Backbone interact. energy: -0.064 local terms energy: -61.381550 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -89.775537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.775537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.775537 (E_RNA) where: Base-Base interactions energy: -32.082 where: short stacking energy: -26.015 Base-Backbone interact. energy: 0.434 local terms energy: -58.127513 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -101.989841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.989841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.989841 (E_RNA) where: Base-Base interactions energy: -46.844 where: short stacking energy: -34.480 Base-Backbone interact. energy: -0.380 local terms energy: -54.764976 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -5.105 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -252.283958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.283958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.283958 (E_RNA) where: Base-Base interactions energy: -174.422 where: short stacking energy: -58.571 Base-Backbone interact. energy: -1.172 local terms energy: -76.689884 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -240.293239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.293239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.293239 (E_RNA) where: Base-Base interactions energy: -148.681 where: short stacking energy: -64.898 Base-Backbone interact. energy: -0.732 local terms energy: -90.880829 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -235.274603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.274603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.274603 (E_RNA) where: Base-Base interactions energy: -157.712 where: short stacking energy: -68.599 Base-Backbone interact. energy: -0.175 local terms energy: -77.387266 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -197.409435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.409435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.409435 (E_RNA) where: Base-Base interactions energy: -122.557 where: short stacking energy: -55.143 Base-Backbone interact. energy: -0.237 local terms energy: -74.615579 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -178.287039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.287039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.287039 (E_RNA) where: Base-Base interactions energy: -110.183 where: short stacking energy: -40.956 Base-Backbone interact. energy: 0.420 local terms energy: -68.524528 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -180.234102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.234102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.234102 (E_RNA) where: Base-Base interactions energy: -107.005 where: short stacking energy: -55.581 Base-Backbone interact. energy: -0.086 local terms energy: -73.142822 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -10.840 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -117.870940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.870940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.870940 (E_RNA) where: Base-Base interactions energy: -48.018 where: short stacking energy: -30.275 Base-Backbone interact. energy: -0.190 local terms energy: -69.662536 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -95.943197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.943197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.943197 (E_RNA) where: Base-Base interactions energy: -38.631 where: short stacking energy: -27.666 Base-Backbone interact. energy: -0.475 local terms energy: -56.837324 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -11.147 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -95.310662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.310662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.310662 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -27.463 Base-Backbone interact. energy: -0.952 local terms energy: -50.206575 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -8.368 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -10.127 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -91.175172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.175172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.175172 (E_RNA) where: Base-Base interactions energy: -49.698 where: short stacking energy: -33.029 Base-Backbone interact. energy: 0.369 local terms energy: -41.846289 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -257.137860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.137860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.137860 (E_RNA) where: Base-Base interactions energy: -176.009 where: short stacking energy: -63.427 Base-Backbone interact. energy: 0.407 local terms energy: -81.536186 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -238.603131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.603131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.603131 (E_RNA) where: Base-Base interactions energy: -154.335 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.330 local terms energy: -83.938439 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -20.959 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -254.034412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.034412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.034412 (E_RNA) where: Base-Base interactions energy: -176.755 where: short stacking energy: -66.768 Base-Backbone interact. energy: -0.466 local terms energy: -76.812882 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -189.172615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.172615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.172615 (E_RNA) where: Base-Base interactions energy: -117.387 where: short stacking energy: -49.271 Base-Backbone interact. energy: -0.448 local terms energy: -71.337938 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -180.173584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.173584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.173584 (E_RNA) where: Base-Base interactions energy: -103.428 where: short stacking energy: -49.194 Base-Backbone interact. energy: 0.532 local terms energy: -77.277278 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -14.102 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -163.835343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.835343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.835343 (E_RNA) where: Base-Base interactions energy: -97.699 where: short stacking energy: -46.889 Base-Backbone interact. energy: 0.478 local terms energy: -66.614700 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -97.337201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.337201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.337201 (E_RNA) where: Base-Base interactions energy: -48.054 where: short stacking energy: -23.094 Base-Backbone interact. energy: -1.780 local terms energy: -47.502981 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -7.915 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -82.965296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.965296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.965296 (E_RNA) where: Base-Base interactions energy: -22.646 where: short stacking energy: -22.646 Base-Backbone interact. energy: 0.138 local terms energy: -60.457138 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -10.274 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -92.412584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.412584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.412584 (E_RNA) where: Base-Base interactions energy: -37.156 where: short stacking energy: -24.152 Base-Backbone interact. energy: -0.304 local terms energy: -54.952481 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: 1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -86.917979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.917979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.917979 (E_RNA) where: Base-Base interactions energy: -31.917 where: short stacking energy: -22.196 Base-Backbone interact. energy: 1.038 local terms energy: -56.039543 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: 1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -257.619265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.619265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.619265 (E_RNA) where: Base-Base interactions energy: -176.615 where: short stacking energy: -61.215 Base-Backbone interact. energy: -0.357 local terms energy: -80.647303 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -17.190 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -239.454756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.454756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.454756 (E_RNA) where: Base-Base interactions energy: -154.870 where: short stacking energy: -69.134 Base-Backbone interact. energy: -1.053 local terms energy: -83.532240 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -18.313 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -240.559746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.559746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.559746 (E_RNA) where: Base-Base interactions energy: -153.583 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.280 local terms energy: -86.696104 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -202.373234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.373234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.373234 (E_RNA) where: Base-Base interactions energy: -122.380 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.455 local terms energy: -79.538448 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -182.116696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.116696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.116696 (E_RNA) where: Base-Base interactions energy: -104.775 where: short stacking energy: -44.312 Base-Backbone interact. energy: -0.040 local terms energy: -77.302035 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -9.194 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -153.599125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.599125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.599125 (E_RNA) where: Base-Base interactions energy: -92.908 where: short stacking energy: -37.501 Base-Backbone interact. energy: 0.131 local terms energy: -60.821672 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -92.127500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.127500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.127500 (E_RNA) where: Base-Base interactions energy: -33.372 where: short stacking energy: -24.530 Base-Backbone interact. energy: -0.129 local terms energy: -58.625971 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -88.957280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.957280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.957280 (E_RNA) where: Base-Base interactions energy: -39.710 where: short stacking energy: -37.479 Base-Backbone interact. energy: -0.045 local terms energy: -49.201787 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -94.522636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.522636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.522636 (E_RNA) where: Base-Base interactions energy: -36.811 where: short stacking energy: -25.804 Base-Backbone interact. energy: 2.568 local terms energy: -60.280233 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -89.413004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.413004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.413004 (E_RNA) where: Base-Base interactions energy: -31.788 where: short stacking energy: -30.340 Base-Backbone interact. energy: -0.211 local terms energy: -57.413899 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -263.999413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.999413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.999413 (E_RNA) where: Base-Base interactions energy: -177.593 where: short stacking energy: -71.056 Base-Backbone interact. energy: -0.811 local terms energy: -85.595542 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -243.427464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.427464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.427464 (E_RNA) where: Base-Base interactions energy: -154.993 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.733 local terms energy: -87.701053 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -233.590140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.590140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.590140 (E_RNA) where: Base-Base interactions energy: -150.489 where: short stacking energy: -63.649 Base-Backbone interact. energy: -0.106 local terms energy: -82.995270 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -204.442218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.442218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.442218 (E_RNA) where: Base-Base interactions energy: -121.724 where: short stacking energy: -61.950 Base-Backbone interact. energy: 0.063 local terms energy: -82.780578 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -17.453 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -179.592994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.592994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.592994 (E_RNA) where: Base-Base interactions energy: -114.905 where: short stacking energy: -53.999 Base-Backbone interact. energy: -0.344 local terms energy: -64.344401 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -163.882378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.882378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.882378 (E_RNA) where: Base-Base interactions energy: -97.908 where: short stacking energy: -49.615 Base-Backbone interact. energy: 0.900 local terms energy: -66.874516 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -99.260822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.260822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.260822 (E_RNA) where: Base-Base interactions energy: -39.264 where: short stacking energy: -32.846 Base-Backbone interact. energy: 0.426 local terms energy: -60.422736 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -92.652592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.652592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.652592 (E_RNA) where: Base-Base interactions energy: -34.595 where: short stacking energy: -28.571 Base-Backbone interact. energy: -0.408 local terms energy: -57.649721 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -125.327957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.327957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.327957 (E_RNA) where: Base-Base interactions energy: -61.584 where: short stacking energy: -34.272 Base-Backbone interact. energy: 0.060 local terms energy: -63.804122 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -79.939418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.939418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.939418 (E_RNA) where: Base-Base interactions energy: -31.213 where: short stacking energy: -31.213 Base-Backbone interact. energy: -0.124 local terms energy: -48.602292 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -262.284477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.284477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.284477 (E_RNA) where: Base-Base interactions energy: -187.099 where: short stacking energy: -63.252 Base-Backbone interact. energy: -1.059 local terms energy: -74.126268 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -241.445511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.445511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.445511 (E_RNA) where: Base-Base interactions energy: -157.795 where: short stacking energy: -65.646 Base-Backbone interact. energy: -0.301 local terms energy: -83.349393 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -211.021023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.021023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.021023 (E_RNA) where: Base-Base interactions energy: -132.694 where: short stacking energy: -55.945 Base-Backbone interact. energy: -0.781 local terms energy: -77.546197 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -14.384 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -224.269055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.269055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.269055 (E_RNA) where: Base-Base interactions energy: -144.650 where: short stacking energy: -55.891 Base-Backbone interact. energy: -0.008 local terms energy: -79.610839 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -185.098183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.098183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.098183 (E_RNA) where: Base-Base interactions energy: -117.581 where: short stacking energy: -52.977 Base-Backbone interact. energy: -0.256 local terms energy: -67.261338 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -15.613 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -158.638485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.638485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.638485 (E_RNA) where: Base-Base interactions energy: -92.670 where: short stacking energy: -49.873 Base-Backbone interact. energy: -0.194 local terms energy: -65.774681 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -8.495 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -105.255898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.255898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.255898 (E_RNA) where: Base-Base interactions energy: -35.521 where: short stacking energy: -32.418 Base-Backbone interact. energy: 0.122 local terms energy: -69.856707 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -99.352669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.352669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.352669 (E_RNA) where: Base-Base interactions energy: -49.582 where: short stacking energy: -27.267 Base-Backbone interact. energy: 0.176 local terms energy: -49.946718 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -91.560323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.560323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.560323 (E_RNA) where: Base-Base interactions energy: -25.095 where: short stacking energy: -22.502 Base-Backbone interact. energy: -1.141 local terms energy: -65.323955 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -81.343694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.343694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.343694 (E_RNA) where: Base-Base interactions energy: -22.113 where: short stacking energy: -20.426 Base-Backbone interact. energy: 0.076 local terms energy: -59.306144 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -259.619855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.619855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.619855 (E_RNA) where: Base-Base interactions energy: -179.431 where: short stacking energy: -66.692 Base-Backbone interact. energy: -1.773 local terms energy: -78.415764 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -17.964 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -241.534693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.534693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.534693 (E_RNA) where: Base-Base interactions energy: -161.413 where: short stacking energy: -63.247 Base-Backbone interact. energy: 0.711 local terms energy: -80.832151 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -214.562644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.562644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.562644 (E_RNA) where: Base-Base interactions energy: -137.535 where: short stacking energy: -65.243 Base-Backbone interact. energy: -0.098 local terms energy: -76.929996 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -213.210471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.210471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.210471 (E_RNA) where: Base-Base interactions energy: -136.362 where: short stacking energy: -50.575 Base-Backbone interact. energy: -0.029 local terms energy: -76.819552 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -11.038 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -196.912223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.912223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.912223 (E_RNA) where: Base-Base interactions energy: -125.627 where: short stacking energy: -58.949 Base-Backbone interact. energy: -0.085 local terms energy: -71.201143 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -15.296 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -131.610207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.610207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.610207 (E_RNA) where: Base-Base interactions energy: -71.613 where: short stacking energy: -41.990 Base-Backbone interact. energy: 0.032 local terms energy: -60.029400 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -148.541342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.541342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.541342 (E_RNA) where: Base-Base interactions energy: -85.546 where: short stacking energy: -38.367 Base-Backbone interact. energy: -0.107 local terms energy: -62.888422 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -90.568715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.568715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.568715 (E_RNA) where: Base-Base interactions energy: -39.665 where: short stacking energy: -37.044 Base-Backbone interact. energy: -0.042 local terms energy: -50.862156 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -1.595 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -95.685949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.685949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.685949 (E_RNA) where: Base-Base interactions energy: -40.340 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.125 local terms energy: -55.221525 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -9.910 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -87.645653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.645653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.645653 (E_RNA) where: Base-Base interactions energy: -39.693 where: short stacking energy: -24.069 Base-Backbone interact. energy: -0.250 local terms energy: -47.702883 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: 2.294 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -254.413472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.413472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.413472 (E_RNA) where: Base-Base interactions energy: -166.964 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.669 local terms energy: -86.780096 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -243.221525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.221525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.221525 (E_RNA) where: Base-Base interactions energy: -164.376 where: short stacking energy: -70.042 Base-Backbone interact. energy: -0.056 local terms energy: -78.789547 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -9.198 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: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -220.840980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.840980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.840980 (E_RNA) where: Base-Base interactions energy: -137.850 where: short stacking energy: -62.782 Base-Backbone interact. energy: -1.013 local terms energy: -81.977937 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -208.610874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.610874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.610874 (E_RNA) where: Base-Base interactions energy: -121.550 where: short stacking energy: -62.467 Base-Backbone interact. energy: -0.133 local terms energy: -86.927867 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -185.972325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.972325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.972325 (E_RNA) where: Base-Base interactions energy: -116.958 where: short stacking energy: -57.060 Base-Backbone interact. energy: -0.112 local terms energy: -68.901840 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -101.971424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.971424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.971424 (E_RNA) where: Base-Base interactions energy: -41.967 where: short stacking energy: -36.028 Base-Backbone interact. energy: 0.823 local terms energy: -60.827810 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -158.718018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.718018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.718018 (E_RNA) where: Base-Base interactions energy: -101.381 where: short stacking energy: -38.878 Base-Backbone interact. energy: -0.773 local terms energy: -56.563884 where: bonds (distance) C4'-P energy: -5.524 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -101.830760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.830760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.830760 (E_RNA) where: Base-Base interactions energy: -40.135 where: short stacking energy: -40.135 Base-Backbone interact. energy: -0.092 local terms energy: -61.604115 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -87.511296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.511296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.511296 (E_RNA) where: Base-Base interactions energy: -20.933 where: short stacking energy: -19.212 Base-Backbone interact. energy: -0.060 local terms energy: -66.518829 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -80.322602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.322602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.322602 (E_RNA) where: Base-Base interactions energy: -30.095 where: short stacking energy: -29.067 Base-Backbone interact. energy: -0.247 local terms energy: -49.981018 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -1.746 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -251.088566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.088566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.088566 (E_RNA) where: Base-Base interactions energy: -167.133 where: short stacking energy: -63.337 Base-Backbone interact. energy: -1.237 local terms energy: -82.718697 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -19.168 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -249.473262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.473262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.473262 (E_RNA) where: Base-Base interactions energy: -179.248 where: short stacking energy: -65.979 Base-Backbone interact. energy: 0.147 local terms energy: -70.372646 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -17.723 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -231.049766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.049766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.049766 (E_RNA) where: Base-Base interactions energy: -152.132 where: short stacking energy: -60.074 Base-Backbone interact. energy: -0.626 local terms energy: -78.291874 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -195.112317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.112317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.112317 (E_RNA) where: Base-Base interactions energy: -119.484 where: short stacking energy: -58.110 Base-Backbone interact. energy: -0.294 local terms energy: -75.334609 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -189.809486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.809486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.809486 (E_RNA) where: Base-Base interactions energy: -121.839 where: short stacking energy: -51.769 Base-Backbone interact. energy: -0.535 local terms energy: -67.435388 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -160.973061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.973061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.973061 (E_RNA) where: Base-Base interactions energy: -87.120 where: short stacking energy: -42.520 Base-Backbone interact. energy: -1.023 local terms energy: -72.830055 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -14.348 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -104.328835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.328835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.328835 (E_RNA) where: Base-Base interactions energy: -38.658 where: short stacking energy: -34.265 Base-Backbone interact. energy: 0.173 local terms energy: -65.843291 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -8.699 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -108.105835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.105835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.105835 (E_RNA) where: Base-Base interactions energy: -46.280 where: short stacking energy: -39.842 Base-Backbone interact. energy: -0.229 local terms energy: -61.596493 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -10.626 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -92.150817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.150817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.150817 (E_RNA) where: Base-Base interactions energy: -32.087 where: short stacking energy: -27.808 Base-Backbone interact. energy: 0.694 local terms energy: -60.757193 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -81.185409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.185409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.185409 (E_RNA) where: Base-Base interactions energy: -30.592 where: short stacking energy: -26.751 Base-Backbone interact. energy: 0.338 local terms energy: -50.931041 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -267.873784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.873784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.873784 (E_RNA) where: Base-Base interactions energy: -181.351 where: short stacking energy: -54.210 Base-Backbone interact. energy: -1.168 local terms energy: -85.354583 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -235.053962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.053962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.053962 (E_RNA) where: Base-Base interactions energy: -155.754 where: short stacking energy: -64.780 Base-Backbone interact. energy: -1.147 local terms energy: -78.153108 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -217.908119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.908119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.908119 (E_RNA) where: Base-Base interactions energy: -137.283 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.512 local terms energy: -80.113051 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -216.374457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.374457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.374457 (E_RNA) where: Base-Base interactions energy: -137.770 where: short stacking energy: -54.035 Base-Backbone interact. energy: -0.140 local terms energy: -78.464060 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -174.990150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.990150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.990150 (E_RNA) where: Base-Base interactions energy: -102.616 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.028 local terms energy: -72.345429 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -12.512 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -167.420389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.420389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.420389 (E_RNA) where: Base-Base interactions energy: -96.271 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.967 local terms energy: -70.181971 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -15.360 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -124.993681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.993681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.993681 (E_RNA) where: Base-Base interactions energy: -58.795 where: short stacking energy: -46.486 Base-Backbone interact. energy: 0.282 local terms energy: -66.480735 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -94.080960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.080960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.080960 (E_RNA) where: Base-Base interactions energy: -37.897 where: short stacking energy: -32.220 Base-Backbone interact. energy: -0.346 local terms energy: -55.837996 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -95.220612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.220612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.220612 (E_RNA) where: Base-Base interactions energy: -34.732 where: short stacking energy: -28.097 Base-Backbone interact. energy: -0.272 local terms energy: -60.217042 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -82.168213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.168213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.168213 (E_RNA) where: Base-Base interactions energy: -25.839 where: short stacking energy: -21.056 Base-Backbone interact. energy: -0.255 local terms energy: -56.074423 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -267.342567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.342567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.342567 (E_RNA) where: Base-Base interactions energy: -191.213 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.044 local terms energy: -76.085049 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -11.869 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -218.720883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.720883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.720883 (E_RNA) where: Base-Base interactions energy: -138.433 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.002 local terms energy: -80.285751 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -243.878264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.878264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.878264 (E_RNA) where: Base-Base interactions energy: -167.678 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.102 local terms energy: -76.097979 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -12.825 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -226.200124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.200124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.200124 (E_RNA) where: Base-Base interactions energy: -156.093 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.241 local terms energy: -69.866230 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -15.419 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -204.962574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.962574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.962574 (E_RNA) where: Base-Base interactions energy: -117.749 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.015 local terms energy: -87.198600 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -166.054614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.054614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.054614 (E_RNA) where: Base-Base interactions energy: -94.418 where: short stacking energy: -42.665 Base-Backbone interact. energy: -0.142 local terms energy: -71.494462 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -111.022191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.022191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.022191 (E_RNA) where: Base-Base interactions energy: -63.106 where: short stacking energy: -27.971 Base-Backbone interact. energy: -0.468 local terms energy: -47.448324 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -89.709639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.709639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.709639 (E_RNA) where: Base-Base interactions energy: -32.364 where: short stacking energy: -32.364 Base-Backbone interact. energy: 0.425 local terms energy: -57.770111 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -93.198383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.198383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.198383 (E_RNA) where: Base-Base interactions energy: -49.102 where: short stacking energy: -19.127 Base-Backbone interact. energy: 0.341 local terms energy: -44.437602 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -86.126260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.126260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.126260 (E_RNA) where: Base-Base interactions energy: -29.680 where: short stacking energy: -29.391 Base-Backbone interact. energy: -0.303 local terms energy: -56.142502 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: 1.247 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: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -254.123764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.123764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.123764 (E_RNA) where: Base-Base interactions energy: -175.182 where: short stacking energy: -59.632 Base-Backbone interact. energy: -0.148 local terms energy: -78.793620 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -17.828 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: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -223.525435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.525435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.525435 (E_RNA) where: Base-Base interactions energy: -138.040 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.006 local terms energy: -85.480024 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -236.722317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.722317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.722317 (E_RNA) where: Base-Base interactions energy: -160.903 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.427 local terms energy: -75.392582 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -215.429041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.429041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.429041 (E_RNA) where: Base-Base interactions energy: -140.330 where: short stacking energy: -56.330 Base-Backbone interact. energy: -0.545 local terms energy: -74.554451 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.203 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -175.555343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.555343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.555343 (E_RNA) where: Base-Base interactions energy: -103.093 where: short stacking energy: -51.599 Base-Backbone interact. energy: 0.297 local terms energy: -72.759401 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -183.006599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.006599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.006599 (E_RNA) where: Base-Base interactions energy: -111.940 where: short stacking energy: -45.354 Base-Backbone interact. energy: -0.756 local terms energy: -70.311176 where: bonds (distance) C4'-P energy: -8.955 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -157.672662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.672662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.672662 (E_RNA) where: Base-Base interactions energy: -95.209 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.116 local terms energy: -62.347837 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -103.866515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.866515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.866515 (E_RNA) where: Base-Base interactions energy: -57.775 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.264 local terms energy: -45.827504 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -90.095125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.095125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.095125 (E_RNA) where: Base-Base interactions energy: -25.114 where: short stacking energy: -25.114 Base-Backbone interact. energy: -0.769 local terms energy: -64.212504 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -86.723978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.723978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.723978 (E_RNA) where: Base-Base interactions energy: -32.250 where: short stacking energy: -31.977 Base-Backbone interact. energy: -0.218 local terms energy: -54.255377 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -258.754197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.754197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.754197 (E_RNA) where: Base-Base interactions energy: -175.945 where: short stacking energy: -57.678 Base-Backbone interact. energy: 0.058 local terms energy: -82.867177 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -231.887343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.887343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.887343 (E_RNA) where: Base-Base interactions energy: -147.772 where: short stacking energy: -58.397 Base-Backbone interact. energy: -1.513 local terms energy: -82.602426 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -8.214 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -213.183799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.183799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.183799 (E_RNA) where: Base-Base interactions energy: -132.699 where: short stacking energy: -67.909 Base-Backbone interact. energy: -0.116 local terms energy: -80.368761 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -19.026 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -223.866962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.866962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.866962 (E_RNA) where: Base-Base interactions energy: -146.394 where: short stacking energy: -59.379 Base-Backbone interact. energy: 0.732 local terms energy: -78.205121 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -15.360 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: 149 Temperature: 1.100000 Total energy: -178.710587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.710587 (E_RNA) where: Base-Base interactions energy: -107.532 where: short stacking energy: -47.720 Base-Backbone interact. energy: -1.321 local terms energy: -69.857360 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -181.448238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.448238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.448238 (E_RNA) where: Base-Base interactions energy: -105.570 where: short stacking energy: -47.755 Base-Backbone interact. energy: 0.018 local terms energy: -75.896569 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -143.248683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.248683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.248683 (E_RNA) where: Base-Base interactions energy: -79.590 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.007 local terms energy: -63.652246 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -2.600 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -91.782729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.782729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.782729 (E_RNA) where: Base-Base interactions energy: -35.540 where: short stacking energy: -35.540 Base-Backbone interact. energy: 0.422 local terms energy: -56.664734 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -87.291927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.291927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.291927 (E_RNA) where: Base-Base interactions energy: -38.685 where: short stacking energy: -26.692 Base-Backbone interact. energy: -0.500 local terms energy: -48.106470 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -3.538 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -80.007292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.007292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.007292 (E_RNA) where: Base-Base interactions energy: -28.472 where: short stacking energy: -19.270 Base-Backbone interact. energy: 0.440 local terms energy: -51.975005 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -1.786 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -233.481294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.481294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.481294 (E_RNA) where: Base-Base interactions energy: -148.263 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.111 local terms energy: -85.107656 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -256.356876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.356876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.356876 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -54.947 Base-Backbone interact. energy: -0.817 local terms energy: -77.325170 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -220.307996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.307996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.307996 (E_RNA) where: Base-Base interactions energy: -135.843 where: short stacking energy: -67.381 Base-Backbone interact. energy: -0.176 local terms energy: -84.288789 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -215.316058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.316058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.316058 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -59.142 Base-Backbone interact. energy: -0.292 local terms energy: -76.686149 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -207.677531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.677531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.677531 (E_RNA) where: Base-Base interactions energy: -120.916 where: short stacking energy: -66.906 Base-Backbone interact. energy: -0.003 local terms energy: -86.759165 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -181.138072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.138072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.138072 (E_RNA) where: Base-Base interactions energy: -107.134 where: short stacking energy: -56.993 Base-Backbone interact. energy: -0.317 local terms energy: -73.686445 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -148.475906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.475906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.475906 (E_RNA) where: Base-Base interactions energy: -74.906 where: short stacking energy: -37.691 Base-Backbone interact. energy: -0.096 local terms energy: -73.474589 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -102.743066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.743066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.743066 (E_RNA) where: Base-Base interactions energy: -42.082 where: short stacking energy: -27.251 Base-Backbone interact. energy: 0.221 local terms energy: -60.882018 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -89.322264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.322264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.322264 (E_RNA) where: Base-Base interactions energy: -30.439 where: short stacking energy: -22.794 Base-Backbone interact. energy: 1.518 local terms energy: -60.401419 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -85.748267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.748267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.748267 (E_RNA) where: Base-Base interactions energy: -27.406 where: short stacking energy: -25.061 Base-Backbone interact. energy: 0.299 local terms energy: -58.640564 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -236.408289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.408289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.408289 (E_RNA) where: Base-Base interactions energy: -159.826 where: short stacking energy: -63.146 Base-Backbone interact. energy: -0.291 local terms energy: -76.291279 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -17.612 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -250.515249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.515249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.515249 (E_RNA) where: Base-Base interactions energy: -164.127 where: short stacking energy: -57.271 Base-Backbone interact. energy: 0.843 local terms energy: -87.231625 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -218.047149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047149 (E_RNA) where: Base-Base interactions energy: -132.255 where: short stacking energy: -68.509 Base-Backbone interact. energy: 3.550 local terms energy: -89.342860 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -218.293166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.293166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.293166 (E_RNA) where: Base-Base interactions energy: -138.682 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.606 local terms energy: -79.004885 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -8.859 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -190.817742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.817742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.817742 (E_RNA) where: Base-Base interactions energy: -121.585 where: short stacking energy: -56.308 Base-Backbone interact. energy: 1.833 local terms energy: -71.066235 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -15.841 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -152.586379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.586379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.586379 (E_RNA) where: Base-Base interactions energy: -82.427 where: short stacking energy: -43.951 Base-Backbone interact. energy: -0.030 local terms energy: -70.129266 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -151.671257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.671257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.671257 (E_RNA) where: Base-Base interactions energy: -81.745 where: short stacking energy: -35.865 Base-Backbone interact. energy: -0.178 local terms energy: -69.747922 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -99.983866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.983866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.983866 (E_RNA) where: Base-Base interactions energy: -39.100 where: short stacking energy: -22.526 Base-Backbone interact. energy: -0.237 local terms energy: -60.646096 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -93.896864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.896864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.896864 (E_RNA) where: Base-Base interactions energy: -29.332 where: short stacking energy: -21.089 Base-Backbone interact. energy: -0.240 local terms energy: -64.324745 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -91.788253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.788253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.788253 (E_RNA) where: Base-Base interactions energy: -26.215 where: short stacking energy: -26.215 Base-Backbone interact. energy: -0.169 local terms energy: -65.404861 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -252.818422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.818422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.818422 (E_RNA) where: Base-Base interactions energy: -170.142 where: short stacking energy: -61.052 Base-Backbone interact. energy: -0.720 local terms energy: -81.955943 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -233.226634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.226634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.226634 (E_RNA) where: Base-Base interactions energy: -162.097 where: short stacking energy: -65.586 Base-Backbone interact. energy: -0.110 local terms energy: -71.019917 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -234.303217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.303217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.303217 (E_RNA) where: Base-Base interactions energy: -154.562 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.041 local terms energy: -79.699595 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -201.018219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.018219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.018219 (E_RNA) where: Base-Base interactions energy: -127.415 where: short stacking energy: -60.131 Base-Backbone interact. energy: 0.654 local terms energy: -74.256926 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -14.389 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -164.164872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.164872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.164872 (E_RNA) where: Base-Base interactions energy: -91.707 where: short stacking energy: -39.504 Base-Backbone interact. energy: -0.281 local terms energy: -72.177636 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -165.815391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.815391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.815391 (E_RNA) where: Base-Base interactions energy: -85.326 where: short stacking energy: -49.789 Base-Backbone interact. energy: -0.364 local terms energy: -80.125403 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -146.861415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.861415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.861415 (E_RNA) where: Base-Base interactions energy: -82.353 where: short stacking energy: -46.211 Base-Backbone interact. energy: -0.013 local terms energy: -64.495332 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -9.432 flat angles P-C4'-P energy: -9.547 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -101.140638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.140638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.140638 (E_RNA) where: Base-Base interactions energy: -44.989 where: short stacking energy: -32.225 Base-Backbone interact. energy: 0.467 local terms energy: -56.619171 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: 0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -85.479384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.479384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.479384 (E_RNA) where: Base-Base interactions energy: -24.951 where: short stacking energy: -23.878 Base-Backbone interact. energy: -0.404 local terms energy: -60.124252 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -85.821494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.821494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.821494 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.365 local terms energy: -52.320591 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -2.645 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -259.278144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.278144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.278144 (E_RNA) where: Base-Base interactions energy: -190.063 where: short stacking energy: -62.309 Base-Backbone interact. energy: 5.716 local terms energy: -74.931362 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -241.245156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.245156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.245156 (E_RNA) where: Base-Base interactions energy: -161.260 where: short stacking energy: -66.785 Base-Backbone interact. energy: -0.660 local terms energy: -79.324990 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -230.887592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.887592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.887592 (E_RNA) where: Base-Base interactions energy: -153.983 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.093 local terms energy: -76.811530 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -213.937699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.937699 (E_RNA) where: Base-Base interactions energy: -133.812 where: short stacking energy: -66.987 Base-Backbone interact. energy: -0.268 local terms energy: -79.857443 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -19.892 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -194.501958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.501958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.501958 (E_RNA) where: Base-Base interactions energy: -128.607 where: short stacking energy: -59.940 Base-Backbone interact. energy: -2.047 local terms energy: -63.847963 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -166.729751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.729751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.729751 (E_RNA) where: Base-Base interactions energy: -91.803 where: short stacking energy: -46.921 Base-Backbone interact. energy: -0.032 local terms energy: -74.895243 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -11.048 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: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -147.352282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.352282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.352282 (E_RNA) where: Base-Base interactions energy: -81.887 where: short stacking energy: -38.836 Base-Backbone interact. energy: -0.148 local terms energy: -65.317833 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -123.980800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.980800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.980800 (E_RNA) where: Base-Base interactions energy: -72.046 where: short stacking energy: -35.493 Base-Backbone interact. energy: -0.346 local terms energy: -51.589137 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -94.847984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.847984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.847984 (E_RNA) where: Base-Base interactions energy: -32.882 where: short stacking energy: -32.882 Base-Backbone interact. energy: -0.320 local terms energy: -61.646669 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -86.284527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.284527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.284527 (E_RNA) where: Base-Base interactions energy: -36.928 where: short stacking energy: -27.194 Base-Backbone interact. energy: -0.752 local terms energy: -48.604606 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -7.338 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -255.946315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.946315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.946315 (E_RNA) where: Base-Base interactions energy: -177.876 where: short stacking energy: -49.978 Base-Backbone interact. energy: -0.870 local terms energy: -77.199480 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -220.141647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.141647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.141647 (E_RNA) where: Base-Base interactions energy: -145.233 where: short stacking energy: -57.174 Base-Backbone interact. energy: -0.206 local terms energy: -74.702931 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -17.471 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -237.061224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.061224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.061224 (E_RNA) where: Base-Base interactions energy: -163.127 where: short stacking energy: -59.759 Base-Backbone interact. energy: 0.406 local terms energy: -74.340892 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -16.326 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -227.901903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.901903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.901903 (E_RNA) where: Base-Base interactions energy: -142.160 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.125 local terms energy: -85.616518 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -22.364 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -187.090443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.090443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.090443 (E_RNA) where: Base-Base interactions energy: -114.366 where: short stacking energy: -49.834 Base-Backbone interact. energy: 0.229 local terms energy: -72.953657 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -167.101676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.101676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.101676 (E_RNA) where: Base-Base interactions energy: -92.349 where: short stacking energy: -42.705 Base-Backbone interact. energy: -0.275 local terms energy: -74.478046 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -149.221170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.221170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.221170 (E_RNA) where: Base-Base interactions energy: -77.582 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.441 local terms energy: -71.198283 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -97.520834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.520834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.520834 (E_RNA) where: Base-Base interactions energy: -42.313 where: short stacking energy: -31.507 Base-Backbone interact. energy: -0.189 local terms energy: -55.018628 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -88.465704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.465704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.465704 (E_RNA) where: Base-Base interactions energy: -32.457 where: short stacking energy: -24.734 Base-Backbone interact. energy: -0.139 local terms energy: -55.869362 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -81.018195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.018195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.018195 (E_RNA) where: Base-Base interactions energy: -25.949 where: short stacking energy: -24.172 Base-Backbone interact. energy: -0.143 local terms energy: -54.925776 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: 1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -255.513054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.513054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.513054 (E_RNA) where: Base-Base interactions energy: -173.212 where: short stacking energy: -59.808 Base-Backbone interact. energy: -0.777 local terms energy: -81.523923 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -12.563 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -232.042017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.042017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.042017 (E_RNA) where: Base-Base interactions energy: -150.420 where: short stacking energy: -61.507 Base-Backbone interact. energy: -0.126 local terms energy: -81.495500 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -242.103418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.103418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.103418 (E_RNA) where: Base-Base interactions energy: -158.641 where: short stacking energy: -68.797 Base-Backbone interact. energy: -0.049 local terms energy: -83.413540 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -199.858935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.858935 (E_RNA) where: Base-Base interactions energy: -130.729 where: short stacking energy: -49.866 Base-Backbone interact. energy: -0.587 local terms energy: -68.542130 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -206.054761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.054761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.054761 (E_RNA) where: Base-Base interactions energy: -134.579 where: short stacking energy: -57.427 Base-Backbone interact. energy: -0.040 local terms energy: -71.435517 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.939 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -163.789732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.789732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.789732 (E_RNA) where: Base-Base interactions energy: -91.513 where: short stacking energy: -44.947 Base-Backbone interact. energy: -0.431 local terms energy: -71.844923 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -195.212584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.212584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.212584 (E_RNA) where: Base-Base interactions energy: -138.226 where: short stacking energy: -54.474 Base-Backbone interact. energy: -0.309 local terms energy: -56.677298 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -97.670498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.670498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.670498 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -34.745 Base-Backbone interact. energy: 0.554 local terms energy: -58.176548 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -84.092554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.092554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.092554 (E_RNA) where: Base-Base interactions energy: -27.787 where: short stacking energy: -28.600 Base-Backbone interact. energy: -0.221 local terms energy: -56.085187 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -81.272648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.272648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.272648 (E_RNA) where: Base-Base interactions energy: -25.208 where: short stacking energy: -21.720 Base-Backbone interact. energy: -0.310 local terms energy: -55.753972 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -225.817055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.817055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.817055 (E_RNA) where: Base-Base interactions energy: -147.797 where: short stacking energy: -57.499 Base-Backbone interact. energy: -0.639 local terms energy: -77.381637 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -11.221 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -261.994976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.994976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.994976 (E_RNA) where: Base-Base interactions energy: -189.248 where: short stacking energy: -62.387 Base-Backbone interact. energy: -0.559 local terms energy: -72.187257 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -10.194 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: 156 Temperature: 1.000000 Total energy: -222.668720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.668720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.668720 (E_RNA) where: Base-Base interactions energy: -131.875 where: short stacking energy: -68.287 Base-Backbone interact. energy: -0.460 local terms energy: -90.333490 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -226.793824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.793824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.793824 (E_RNA) where: Base-Base interactions energy: -150.414 where: short stacking energy: -64.328 Base-Backbone interact. energy: -0.154 local terms energy: -76.226167 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -9.925 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -197.468323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.468323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.468323 (E_RNA) where: Base-Base interactions energy: -126.939 where: short stacking energy: -53.889 Base-Backbone interact. energy: -0.043 local terms energy: -70.486037 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -171.368778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.368778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.368778 (E_RNA) where: Base-Base interactions energy: -100.150 where: short stacking energy: -57.759 Base-Backbone interact. energy: -0.213 local terms energy: -71.004933 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -185.460286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.460286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.460286 (E_RNA) where: Base-Base interactions energy: -123.591 where: short stacking energy: -46.036 Base-Backbone interact. energy: -0.140 local terms energy: -61.729417 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -98.137434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.137434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.137434 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -31.496 Base-Backbone interact. energy: -0.153 local terms energy: -61.286528 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -9.086 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -84.688158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.688158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.688158 (E_RNA) where: Base-Base interactions energy: -29.526 where: short stacking energy: -19.114 Base-Backbone interact. energy: -0.484 local terms energy: -54.677248 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -81.188721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.188721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.188721 (E_RNA) where: Base-Base interactions energy: -28.073 where: short stacking energy: -17.800 Base-Backbone interact. energy: -0.513 local terms energy: -52.603205 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -7.443 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -237.332321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.332321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.332321 (E_RNA) where: Base-Base interactions energy: -147.221 where: short stacking energy: -60.159 Base-Backbone interact. energy: -1.371 local terms energy: -88.740245 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -252.365873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.365873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.365873 (E_RNA) where: Base-Base interactions energy: -174.853 where: short stacking energy: -60.815 Base-Backbone interact. energy: -1.494 local terms energy: -76.019589 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -204.976977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.976977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.976977 (E_RNA) where: Base-Base interactions energy: -122.246 where: short stacking energy: -65.913 Base-Backbone interact. energy: -0.110 local terms energy: -82.620816 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -228.662623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.662623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.662623 (E_RNA) where: Base-Base interactions energy: -145.714 where: short stacking energy: -55.719 Base-Backbone interact. energy: -0.505 local terms energy: -82.443397 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -19.377 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -207.757635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.757635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.757635 (E_RNA) where: Base-Base interactions energy: -121.744 where: short stacking energy: -56.648 Base-Backbone interact. energy: 0.691 local terms energy: -86.705034 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -152.683287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.683287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.683287 (E_RNA) where: Base-Base interactions energy: -82.611 where: short stacking energy: -40.452 Base-Backbone interact. energy: 0.207 local terms energy: -70.278889 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -2.413 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -192.723870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.723870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.723870 (E_RNA) where: Base-Base interactions energy: -120.456 where: short stacking energy: -50.873 Base-Backbone interact. energy: -0.095 local terms energy: -72.173225 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -94.042968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.042968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.042968 (E_RNA) where: Base-Base interactions energy: -37.644 where: short stacking energy: -37.644 Base-Backbone interact. energy: 0.387 local terms energy: -56.785990 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -89.228718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.228718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.228718 (E_RNA) where: Base-Base interactions energy: -30.270 where: short stacking energy: -22.514 Base-Backbone interact. energy: 0.089 local terms energy: -59.047570 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -8.681 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -83.989253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.989253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.989253 (E_RNA) where: Base-Base interactions energy: -39.291 where: short stacking energy: -28.787 Base-Backbone interact. energy: -0.433 local terms energy: -44.264852 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: 3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -251.830877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.830877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.830877 (E_RNA) where: Base-Base interactions energy: -172.518 where: short stacking energy: -57.411 Base-Backbone interact. energy: -0.683 local terms energy: -78.629357 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -235.014173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.014173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.014173 (E_RNA) where: Base-Base interactions energy: -155.167 where: short stacking energy: -66.414 Base-Backbone interact. energy: 0.079 local terms energy: -79.926203 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -239.493240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.493240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.493240 (E_RNA) where: Base-Base interactions energy: -161.386 where: short stacking energy: -64.185 Base-Backbone interact. energy: -0.226 local terms energy: -77.881748 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -210.189514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.189514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.189514 (E_RNA) where: Base-Base interactions energy: -126.056 where: short stacking energy: -55.399 Base-Backbone interact. energy: -0.516 local terms energy: -83.618018 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.059 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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -214.184711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.184711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.184711 (E_RNA) where: Base-Base interactions energy: -136.079 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.025 local terms energy: -78.080334 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -22.418 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: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -164.162175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.162175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.162175 (E_RNA) where: Base-Base interactions energy: -96.629 where: short stacking energy: -51.245 Base-Backbone interact. energy: -0.363 local terms energy: -67.170922 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -160.966238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.966238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.966238 (E_RNA) where: Base-Base interactions energy: -86.758 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.178 local terms energy: -74.030444 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -87.835786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.835786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.835786 (E_RNA) where: Base-Base interactions energy: -29.580 where: short stacking energy: -28.012 Base-Backbone interact. energy: 0.131 local terms energy: -58.386370 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -85.011068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.011068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.011068 (E_RNA) where: Base-Base interactions energy: -29.673 where: short stacking energy: -26.281 Base-Backbone interact. energy: -0.401 local terms energy: -54.937708 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -2.695 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -88.433267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.433267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.433267 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -28.826 Base-Backbone interact. energy: -0.063 local terms energy: -54.411131 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -257.921021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.921021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.921021 (E_RNA) where: Base-Base interactions energy: -168.647 where: short stacking energy: -68.175 Base-Backbone interact. energy: -0.509 local terms energy: -88.764871 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -225.712509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.712509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.712509 (E_RNA) where: Base-Base interactions energy: -150.234 where: short stacking energy: -60.488 Base-Backbone interact. energy: 0.735 local terms energy: -76.213645 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -222.750478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.750478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.750478 (E_RNA) where: Base-Base interactions energy: -142.692 where: short stacking energy: -60.794 Base-Backbone interact. energy: -0.028 local terms energy: -80.030082 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -215.090947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.090947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.090947 (E_RNA) where: Base-Base interactions energy: -127.626 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.103 local terms energy: -87.361797 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -186.495025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.495025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.495025 (E_RNA) where: Base-Base interactions energy: -118.264 where: short stacking energy: -50.030 Base-Backbone interact. energy: -1.192 local terms energy: -67.039596 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -156.974014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.974014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.974014 (E_RNA) where: Base-Base interactions energy: -84.634 where: short stacking energy: -44.279 Base-Backbone interact. energy: -0.360 local terms energy: -71.979296 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -163.510129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.510129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.510129 (E_RNA) where: Base-Base interactions energy: -91.096 where: short stacking energy: -39.369 Base-Backbone interact. energy: -1.098 local terms energy: -71.316200 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -9.226 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: 159 Temperature: 1.250000 Total energy: -97.266527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.266527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.266527 (E_RNA) where: Base-Base interactions energy: -50.711 where: short stacking energy: -23.048 Base-Backbone interact. energy: -0.971 local terms energy: -45.585091 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -86.013679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.013679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.013679 (E_RNA) where: Base-Base interactions energy: -23.140 where: short stacking energy: -18.952 Base-Backbone interact. energy: -0.148 local terms energy: -62.725847 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -11.575 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -76.275081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.275081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.275081 (E_RNA) where: Base-Base interactions energy: -23.961 where: short stacking energy: -23.532 Base-Backbone interact. energy: -0.275 local terms energy: -52.039614 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -255.648994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.648994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.648994 (E_RNA) where: Base-Base interactions energy: -172.282 where: short stacking energy: -60.078 Base-Backbone interact. energy: -0.177 local terms energy: -83.189938 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -237.728021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.728021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.728021 (E_RNA) where: Base-Base interactions energy: -153.787 where: short stacking energy: -62.621 Base-Backbone interact. energy: -0.433 local terms energy: -83.508894 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -220.447130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.447130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.447130 (E_RNA) where: Base-Base interactions energy: -134.553 where: short stacking energy: -60.619 Base-Backbone interact. energy: -0.090 local terms energy: -85.804120 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -210.741866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.741866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.741866 (E_RNA) where: Base-Base interactions energy: -138.212 where: short stacking energy: -56.709 Base-Backbone interact. energy: -0.837 local terms energy: -71.692497 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -200.046985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.046985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.046985 (E_RNA) where: Base-Base interactions energy: -127.817 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.080 local terms energy: -72.150293 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -178.838789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.838789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.838789 (E_RNA) where: Base-Base interactions energy: -108.837 where: short stacking energy: -56.483 Base-Backbone interact. energy: -0.816 local terms energy: -69.186435 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -165.555579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.555579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.555579 (E_RNA) where: Base-Base interactions energy: -98.595 where: short stacking energy: -46.993 Base-Backbone interact. energy: 1.639 local terms energy: -68.599423 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -115.188270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.188270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.188270 (E_RNA) where: Base-Base interactions energy: -56.584 where: short stacking energy: -34.484 Base-Backbone interact. energy: 0.726 local terms energy: -59.330652 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -93.907641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.907641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.907641 (E_RNA) where: Base-Base interactions energy: -32.109 where: short stacking energy: -32.109 Base-Backbone interact. energy: -0.100 local terms energy: -61.699152 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -78.078177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.078177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.078177 (E_RNA) where: Base-Base interactions energy: -33.203 where: short stacking energy: -20.382 Base-Backbone interact. energy: -0.085 local terms energy: -44.790860 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: 3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -254.064632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.064632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.064632 (E_RNA) where: Base-Base interactions energy: -181.494 where: short stacking energy: -67.135 Base-Backbone interact. energy: 1.337 local terms energy: -73.907117 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -257.761607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.761607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.761607 (E_RNA) where: Base-Base interactions energy: -174.782 where: short stacking energy: -67.452 Base-Backbone interact. energy: -0.412 local terms energy: -82.567359 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -20.069 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -219.400055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.400055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.400055 (E_RNA) where: Base-Base interactions energy: -145.229 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.173 local terms energy: -73.998506 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -198.672720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.672720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.672720 (E_RNA) where: Base-Base interactions energy: -117.807 where: short stacking energy: -64.657 Base-Backbone interact. energy: 1.213 local terms energy: -82.078205 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -18.852 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -215.729901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.729901 (E_RNA) where: Base-Base interactions energy: -141.669 where: short stacking energy: -53.720 Base-Backbone interact. energy: -0.114 local terms energy: -73.946559 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -173.341723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.341723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.341723 (E_RNA) where: Base-Base interactions energy: -103.558 where: short stacking energy: -53.556 Base-Backbone interact. energy: -0.116 local terms energy: -69.668266 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -157.748993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.748993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.748993 (E_RNA) where: Base-Base interactions energy: -96.879 where: short stacking energy: -46.069 Base-Backbone interact. energy: -0.130 local terms energy: -60.740551 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -10.142 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -14.638 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: 161 Temperature: 1.250000 Total energy: -97.507689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.507689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.507689 (E_RNA) where: Base-Base interactions energy: -34.517 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.169 local terms energy: -62.821458 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -90.848591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.848591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.848591 (E_RNA) where: Base-Base interactions energy: -30.372 where: short stacking energy: -20.133 Base-Backbone interact. energy: -0.076 local terms energy: -60.401027 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -80.791489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.791489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.791489 (E_RNA) where: Base-Base interactions energy: -34.780 where: short stacking energy: -22.305 Base-Backbone interact. energy: -0.594 local terms energy: -45.417221 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -259.699339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.699339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.699339 (E_RNA) where: Base-Base interactions energy: -174.485 where: short stacking energy: -71.639 Base-Backbone interact. energy: -0.629 local terms energy: -84.585783 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -244.435649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.435649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.435649 (E_RNA) where: Base-Base interactions energy: -168.092 where: short stacking energy: -59.323 Base-Backbone interact. energy: -0.785 local terms energy: -75.558890 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -184.478356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.478356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.478356 (E_RNA) where: Base-Base interactions energy: -107.695 where: short stacking energy: -56.355 Base-Backbone interact. energy: -0.601 local terms energy: -76.182159 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -13.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -211.989690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.989690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.989690 (E_RNA) where: Base-Base interactions energy: -126.203 where: short stacking energy: -53.813 Base-Backbone interact. energy: 0.554 local terms energy: -86.340735 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -219.436073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.436073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.436073 (E_RNA) where: Base-Base interactions energy: -142.906 where: short stacking energy: -59.033 Base-Backbone interact. energy: -0.174 local terms energy: -76.356648 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -18.356 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -210.995587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.995587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.995587 (E_RNA) where: Base-Base interactions energy: -136.609 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.439 local terms energy: -73.947098 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -14.938 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -160.233197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.233197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.233197 (E_RNA) where: Base-Base interactions energy: -102.635 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.198 local terms energy: -57.400305 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -92.957578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.957578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.957578 (E_RNA) where: Base-Base interactions energy: -34.953 where: short stacking energy: -32.112 Base-Backbone interact. energy: -0.345 local terms energy: -57.659263 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -91.109381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.109381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.109381 (E_RNA) where: Base-Base interactions energy: -24.125 where: short stacking energy: -22.833 Base-Backbone interact. energy: -0.129 local terms energy: -66.855976 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -5.782 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -78.943709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.943709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.943709 (E_RNA) where: Base-Base interactions energy: -27.618 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.097 local terms energy: -51.228535 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -257.763966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.763966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763966 (E_RNA) where: Base-Base interactions energy: -164.856 where: short stacking energy: -71.637 Base-Backbone interact. energy: 0.191 local terms energy: -93.098979 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -248.432649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.432649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.432649 (E_RNA) where: Base-Base interactions energy: -176.991 where: short stacking energy: -58.665 Base-Backbone interact. energy: 0.668 local terms energy: -72.108910 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -196.169370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.169370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.169370 (E_RNA) where: Base-Base interactions energy: -115.829 where: short stacking energy: -60.409 Base-Backbone interact. energy: -0.032 local terms energy: -80.307578 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -215.188982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.188982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.188982 (E_RNA) where: Base-Base interactions energy: -132.503 where: short stacking energy: -47.179 Base-Backbone interact. energy: -0.254 local terms energy: -82.432750 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -215.525286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.525286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.525286 (E_RNA) where: Base-Base interactions energy: -130.903 where: short stacking energy: -63.569 Base-Backbone interact. energy: -0.330 local terms energy: -84.292487 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -210.147228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.147228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.147228 (E_RNA) where: Base-Base interactions energy: -137.235 where: short stacking energy: -54.486 Base-Backbone interact. energy: -0.011 local terms energy: -72.901192 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -166.038504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.038504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.038504 (E_RNA) where: Base-Base interactions energy: -99.040 where: short stacking energy: -53.931 Base-Backbone interact. energy: -0.082 local terms energy: -66.916352 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -12.653 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -100.198587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.198587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.198587 (E_RNA) where: Base-Base interactions energy: -38.932 where: short stacking energy: -26.258 Base-Backbone interact. energy: 1.429 local terms energy: -62.696486 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -94.090118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.090118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.090118 (E_RNA) where: Base-Base interactions energy: -26.976 where: short stacking energy: -26.976 Base-Backbone interact. energy: -0.085 local terms energy: -67.029216 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -88.309108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.309108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.309108 (E_RNA) where: Base-Base interactions energy: -38.388 where: short stacking energy: -38.388 Base-Backbone interact. energy: -0.057 local terms energy: -49.863503 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -9.687 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -259.997701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.997701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.997701 (E_RNA) where: Base-Base interactions energy: -179.015 where: short stacking energy: -56.009 Base-Backbone interact. energy: 1.180 local terms energy: -82.162829 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -258.564236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.564236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.564236 (E_RNA) where: Base-Base interactions energy: -172.359 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.899 local terms energy: -85.306514 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -226.912096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.912096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.912096 (E_RNA) where: Base-Base interactions energy: -142.984 where: short stacking energy: -56.250 Base-Backbone interact. energy: -0.096 local terms energy: -83.832134 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -208.561438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.561438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.561438 (E_RNA) where: Base-Base interactions energy: -130.514 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.137 local terms energy: -77.910718 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -213.699972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.699972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.699972 (E_RNA) where: Base-Base interactions energy: -139.495 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.024 local terms energy: -74.181739 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -15.503 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -200.428353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.428353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.428353 (E_RNA) where: Base-Base interactions energy: -120.097 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.323 local terms energy: -80.007984 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -138.927883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.927883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.927883 (E_RNA) where: Base-Base interactions energy: -72.220 where: short stacking energy: -35.171 Base-Backbone interact. energy: -0.230 local terms energy: -66.477895 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -93.747225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.747225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.747225 (E_RNA) where: Base-Base interactions energy: -42.470 where: short stacking energy: -22.636 Base-Backbone interact. energy: 1.611 local terms energy: -52.888350 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: 2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -82.641507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.641507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.641507 (E_RNA) where: Base-Base interactions energy: -24.230 where: short stacking energy: -24.230 Base-Backbone interact. energy: -0.678 local terms energy: -57.733830 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -77.992629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.992629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.992629 (E_RNA) where: Base-Base interactions energy: -24.537 where: short stacking energy: -20.194 Base-Backbone interact. energy: -0.237 local terms energy: -53.218949 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -253.057078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.057078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.057078 (E_RNA) where: Base-Base interactions energy: -168.863 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.210 local terms energy: -83.984427 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -249.832829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.832829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.832829 (E_RNA) where: Base-Base interactions energy: -171.069 where: short stacking energy: -69.256 Base-Backbone interact. energy: -0.175 local terms energy: -78.588710 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -212.961537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.961537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.961537 (E_RNA) where: Base-Base interactions energy: -138.937 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.724 local terms energy: -73.300370 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -15.099 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -217.703889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.703889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.703889 (E_RNA) where: Base-Base interactions energy: -146.882 where: short stacking energy: -60.532 Base-Backbone interact. energy: -1.100 local terms energy: -69.721460 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -15.203 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: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -174.879728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.879728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.879728 (E_RNA) where: Base-Base interactions energy: -106.222 where: short stacking energy: -60.548 Base-Backbone interact. energy: -0.077 local terms energy: -68.580644 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -201.226981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.226981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.226981 (E_RNA) where: Base-Base interactions energy: -132.349 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.134 local terms energy: -68.743450 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -13.724 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -169.806230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.806230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.806230 (E_RNA) where: Base-Base interactions energy: -104.541 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.179 local terms energy: -65.086466 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -99.195495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.195495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.195495 (E_RNA) where: Base-Base interactions energy: -32.715 where: short stacking energy: -27.463 Base-Backbone interact. energy: -0.069 local terms energy: -66.411359 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -97.462852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.462852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.462852 (E_RNA) where: Base-Base interactions energy: -40.560 where: short stacking energy: -29.280 Base-Backbone interact. energy: -0.114 local terms energy: -56.788588 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -83.636774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.636774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.636774 (E_RNA) where: Base-Base interactions energy: -27.342 where: short stacking energy: -27.104 Base-Backbone interact. energy: 1.140 local terms energy: -57.434631 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -258.958558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.958558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.958558 (E_RNA) where: Base-Base interactions energy: -170.236 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.941 local terms energy: -87.780974 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -11.433 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -251.045231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.045231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.045231 (E_RNA) where: Base-Base interactions energy: -176.899 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.992 local terms energy: -73.153892 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -11.881 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -224.266724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.266724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.266724 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.094 local terms energy: -80.965515 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -11.272 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: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -218.968107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.968107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.968107 (E_RNA) where: Base-Base interactions energy: -143.503 where: short stacking energy: -61.007 Base-Backbone interact. energy: -0.054 local terms energy: -75.410764 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -4.022 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -191.155153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.155153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.155153 (E_RNA) where: Base-Base interactions energy: -121.886 where: short stacking energy: -55.817 Base-Backbone interact. energy: -0.230 local terms energy: -69.039543 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -164.269144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.269144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.269144 (E_RNA) where: Base-Base interactions energy: -93.163 where: short stacking energy: -41.538 Base-Backbone interact. energy: -0.233 local terms energy: -70.873270 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -98.226512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.226512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.226512 (E_RNA) where: Base-Base interactions energy: -40.860 where: short stacking energy: -28.538 Base-Backbone interact. energy: -0.174 local terms energy: -57.192632 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -191.368528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.368528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.368528 (E_RNA) where: Base-Base interactions energy: -115.584 where: short stacking energy: -46.871 Base-Backbone interact. energy: -0.214 local terms energy: -75.570558 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -91.141267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.141267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.141267 (E_RNA) where: Base-Base interactions energy: -37.359 where: short stacking energy: -33.599 Base-Backbone interact. energy: 0.393 local terms energy: -54.174495 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -79.438815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.438815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.438815 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -15.675 Base-Backbone interact. energy: -0.684 local terms energy: -43.569480 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -1.320 tors. eta vs tors. theta energy: 2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -245.073389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.073389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.073389 (E_RNA) where: Base-Base interactions energy: -162.767 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.142 local terms energy: -82.164519 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -253.645298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.645298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.645298 (E_RNA) where: Base-Base interactions energy: -172.968 where: short stacking energy: -62.332 Base-Backbone interact. energy: 0.057 local terms energy: -80.734159 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -14.187 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: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -223.389042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.389042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.389042 (E_RNA) where: Base-Base interactions energy: -144.172 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.010 local terms energy: -79.207403 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -212.192901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.192901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.192901 (E_RNA) where: Base-Base interactions energy: -134.797 where: short stacking energy: -51.301 Base-Backbone interact. energy: -0.079 local terms energy: -77.317315 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -198.352229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.352229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.352229 (E_RNA) where: Base-Base interactions energy: -119.609 where: short stacking energy: -54.878 Base-Backbone interact. energy: -0.109 local terms energy: -78.634665 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -17.224 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -179.686806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.686806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.686806 (E_RNA) where: Base-Base interactions energy: -107.715 where: short stacking energy: -53.950 Base-Backbone interact. energy: -0.105 local terms energy: -71.866498 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -93.890071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.890071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.890071 (E_RNA) where: Base-Base interactions energy: -27.516 where: short stacking energy: -27.516 Base-Backbone interact. energy: -0.423 local terms energy: -65.950417 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -194.213988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.213988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.213988 (E_RNA) where: Base-Base interactions energy: -128.542 where: short stacking energy: -46.863 Base-Backbone interact. energy: 1.154 local terms energy: -66.825377 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -10.012 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -96.875691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875691 (E_RNA) where: Base-Base interactions energy: -34.566 where: short stacking energy: -25.889 Base-Backbone interact. energy: 0.142 local terms energy: -62.450843 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -88.400570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.400570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.400570 (E_RNA) where: Base-Base interactions energy: -33.885 where: short stacking energy: -23.922 Base-Backbone interact. energy: -1.084 local terms energy: -53.431718 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -253.098896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.098896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.098896 (E_RNA) where: Base-Base interactions energy: -170.935 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.461 local terms energy: -81.702799 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -249.623037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.623037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.623037 (E_RNA) where: Base-Base interactions energy: -168.684 where: short stacking energy: -72.243 Base-Backbone interact. energy: -0.235 local terms energy: -80.703868 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -223.547660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.547660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.547660 (E_RNA) where: Base-Base interactions energy: -146.738 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.107 local terms energy: -76.703407 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -17.779 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -223.862107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.862107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.862107 (E_RNA) where: Base-Base interactions energy: -153.049 where: short stacking energy: -61.771 Base-Backbone interact. energy: -0.058 local terms energy: -70.754725 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -193.837613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.837613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.837613 (E_RNA) where: Base-Base interactions energy: -114.893 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.636 local terms energy: -78.308248 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -190.854345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.854345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.854345 (E_RNA) where: Base-Base interactions energy: -118.743 where: short stacking energy: -58.204 Base-Backbone interact. energy: -0.584 local terms energy: -71.527258 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -8.399 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -155.399311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.399311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.399311 (E_RNA) where: Base-Base interactions energy: -89.216 where: short stacking energy: -37.905 Base-Backbone interact. energy: -0.166 local terms energy: -66.017312 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -153.236063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.236063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.236063 (E_RNA) where: Base-Base interactions energy: -91.538 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.034 local terms energy: -61.663990 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -8.783 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -81.310619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.310619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.310619 (E_RNA) where: Base-Base interactions energy: -21.509 where: short stacking energy: -18.538 Base-Backbone interact. energy: -0.117 local terms energy: -59.684505 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: 3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -75.130913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.130913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.130913 (E_RNA) where: Base-Base interactions energy: -33.083 where: short stacking energy: -10.987 Base-Backbone interact. energy: -0.759 local terms energy: -41.288468 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -1.308 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -241.260044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.260044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.260044 (E_RNA) where: Base-Base interactions energy: -159.365 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.775 local terms energy: -81.119697 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -223.147904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.147904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.147904 (E_RNA) where: Base-Base interactions energy: -139.927 where: short stacking energy: -56.159 Base-Backbone interact. energy: -0.310 local terms energy: -82.911626 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -15.498 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -245.005309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.005309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.005309 (E_RNA) where: Base-Base interactions energy: -155.028 where: short stacking energy: -71.025 Base-Backbone interact. energy: 0.035 local terms energy: -90.012206 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -21.077 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -199.038292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.038292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.038292 (E_RNA) where: Base-Base interactions energy: -119.181 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.139 local terms energy: -79.718619 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -206.246737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.246737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.246737 (E_RNA) where: Base-Base interactions energy: -136.597 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.399 local terms energy: -69.251036 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -11.955 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -182.887524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.887524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.887524 (E_RNA) where: Base-Base interactions energy: -113.331 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.035 local terms energy: -69.521629 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -11.300 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -165.096844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.096844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.096844 (E_RNA) where: Base-Base interactions energy: -97.890 where: short stacking energy: -48.540 Base-Backbone interact. energy: -0.167 local terms energy: -67.039559 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -155.953149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.953149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.953149 (E_RNA) where: Base-Base interactions energy: -94.794 where: short stacking energy: -44.006 Base-Backbone interact. energy: -0.342 local terms energy: -60.817291 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -90.186723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.186723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.186723 (E_RNA) where: Base-Base interactions energy: -30.606 where: short stacking energy: -30.093 Base-Backbone interact. energy: 0.432 local terms energy: -60.012304 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -10.400 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -77.033239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.033239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.033239 (E_RNA) where: Base-Base interactions energy: -16.995 where: short stacking energy: -16.923 Base-Backbone interact. energy: -0.135 local terms energy: -59.903647 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -245.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.474283 (E_RNA) where: Base-Base interactions energy: -156.904 where: short stacking energy: -58.472 Base-Backbone interact. energy: -0.019 local terms energy: -88.552093 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -243.843264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.843264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.843264 (E_RNA) where: Base-Base interactions energy: -173.922 where: short stacking energy: -60.004 Base-Backbone interact. energy: -0.597 local terms energy: -69.324241 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -230.364214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.364214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.364214 (E_RNA) where: Base-Base interactions energy: -151.400 where: short stacking energy: -65.672 Base-Backbone interact. energy: -0.113 local terms energy: -78.850520 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -184.507898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.507898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.507898 (E_RNA) where: Base-Base interactions energy: -115.522 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.252 local terms energy: -68.733299 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -218.476467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.476467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.476467 (E_RNA) where: Base-Base interactions energy: -139.461 where: short stacking energy: -48.977 Base-Backbone interact. energy: -0.088 local terms energy: -78.928177 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -12.533 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -192.335306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.335306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.335306 (E_RNA) where: Base-Base interactions energy: -121.051 where: short stacking energy: -53.758 Base-Backbone interact. energy: -0.213 local terms energy: -71.071561 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -154.989185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.989185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.989185 (E_RNA) where: Base-Base interactions energy: -97.889 where: short stacking energy: -40.131 Base-Backbone interact. energy: -0.359 local terms energy: -56.741004 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -151.191573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.191573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.191573 (E_RNA) where: Base-Base interactions energy: -76.567 where: short stacking energy: -31.904 Base-Backbone interact. energy: -0.273 local terms energy: -74.351729 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -87.317256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.317256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.317256 (E_RNA) where: Base-Base interactions energy: -27.533 where: short stacking energy: -25.916 Base-Backbone interact. energy: 1.045 local terms energy: -60.829642 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -84.512828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.512828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.512828 (E_RNA) where: Base-Base interactions energy: -46.658 where: short stacking energy: -23.137 Base-Backbone interact. energy: -0.043 local terms energy: -37.811275 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -8.039 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: 3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -237.686682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.686682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.686682 (E_RNA) where: Base-Base interactions energy: -156.529 where: short stacking energy: -61.386 Base-Backbone interact. energy: -0.077 local terms energy: -81.081150 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -12.964 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -250.224933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.224933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.224933 (E_RNA) where: Base-Base interactions energy: -176.278 where: short stacking energy: -52.386 Base-Backbone interact. energy: -1.892 local terms energy: -72.054290 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -226.166491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.166491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.166491 (E_RNA) where: Base-Base interactions energy: -147.916 where: short stacking energy: -65.516 Base-Backbone interact. energy: -0.095 local terms energy: -78.154902 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -226.400724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.400724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.400724 (E_RNA) where: Base-Base interactions energy: -137.035 where: short stacking energy: -50.743 Base-Backbone interact. energy: -0.120 local terms energy: -89.245048 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -10.061 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -170.664283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.664283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.664283 (E_RNA) where: Base-Base interactions energy: -104.358 where: short stacking energy: -43.972 Base-Backbone interact. energy: 1.359 local terms energy: -67.665241 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -190.440040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.440040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.440040 (E_RNA) where: Base-Base interactions energy: -110.723 where: short stacking energy: -53.547 Base-Backbone interact. energy: -0.110 local terms energy: -79.606414 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -19.479 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -145.781768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.781768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.781768 (E_RNA) where: Base-Base interactions energy: -77.242 where: short stacking energy: -36.043 Base-Backbone interact. energy: 0.270 local terms energy: -68.809599 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -109.554228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.554228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.554228 (E_RNA) where: Base-Base interactions energy: -54.950 where: short stacking energy: -22.280 Base-Backbone interact. energy: 0.254 local terms energy: -54.858327 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -10.121 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -100.485680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.485680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.485680 (E_RNA) where: Base-Base interactions energy: -36.341 where: short stacking energy: -25.682 Base-Backbone interact. energy: -0.600 local terms energy: -63.544756 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -86.251761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.251761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.251761 (E_RNA) where: Base-Base interactions energy: -27.337 where: short stacking energy: -27.183 Base-Backbone interact. energy: -0.838 local terms energy: -58.076158 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -252.776342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.776342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.776342 (E_RNA) where: Base-Base interactions energy: -170.663 where: short stacking energy: -58.620 Base-Backbone interact. energy: -0.443 local terms energy: -81.670401 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -230.755266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.755266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.755266 (E_RNA) where: Base-Base interactions energy: -151.656 where: short stacking energy: -56.211 Base-Backbone interact. energy: -0.158 local terms energy: -78.941653 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -16.216 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -215.000049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.000049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.000049 (E_RNA) where: Base-Base interactions energy: -134.259 where: short stacking energy: -56.694 Base-Backbone interact. energy: -0.029 local terms energy: -80.712323 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -223.781725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.781725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.781725 (E_RNA) where: Base-Base interactions energy: -141.447 where: short stacking energy: -61.158 Base-Backbone interact. energy: 0.142 local terms energy: -82.476837 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -206.258086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.258086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.258086 (E_RNA) where: Base-Base interactions energy: -129.335 where: short stacking energy: -52.304 Base-Backbone interact. energy: -0.447 local terms energy: -76.476088 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -157.497519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.497519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.497519 (E_RNA) where: Base-Base interactions energy: -90.532 where: short stacking energy: -45.642 Base-Backbone interact. energy: -0.180 local terms energy: -66.785545 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -151.830830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.830830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.830830 (E_RNA) where: Base-Base interactions energy: -82.144 where: short stacking energy: -37.567 Base-Backbone interact. energy: -0.207 local terms energy: -69.479767 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -15.273 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -89.540584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.540584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.540584 (E_RNA) where: Base-Base interactions energy: -32.634 where: short stacking energy: -22.041 Base-Backbone interact. energy: 0.104 local terms energy: -57.010220 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -86.931138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.931138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.931138 (E_RNA) where: Base-Base interactions energy: -42.591 where: short stacking energy: -8.539 Base-Backbone interact. energy: 0.428 local terms energy: -44.768393 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -6.840 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: 2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -96.441182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.441182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.441182 (E_RNA) where: Base-Base interactions energy: -39.043 where: short stacking energy: -25.761 Base-Backbone interact. energy: 0.086 local terms energy: -57.484035 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -256.176630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.176630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.176630 (E_RNA) where: Base-Base interactions energy: -171.558 where: short stacking energy: -61.638 Base-Backbone interact. energy: -1.506 local terms energy: -83.113001 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -228.735678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.735678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.735678 (E_RNA) where: Base-Base interactions energy: -150.643 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.402 local terms energy: -77.690552 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -14.020 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -224.973841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.973841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.973841 (E_RNA) where: Base-Base interactions energy: -147.277 where: short stacking energy: -57.726 Base-Backbone interact. energy: 0.575 local terms energy: -78.271817 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -209.426665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.426665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.426665 (E_RNA) where: Base-Base interactions energy: -117.454 where: short stacking energy: -56.589 Base-Backbone interact. energy: -0.057 local terms energy: -91.915834 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -213.549693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.549693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.549693 (E_RNA) where: Base-Base interactions energy: -133.320 where: short stacking energy: -56.665 Base-Backbone interact. energy: -0.369 local terms energy: -79.860959 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -12.167 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -169.382850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.382850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.382850 (E_RNA) where: Base-Base interactions energy: -100.771 where: short stacking energy: -49.093 Base-Backbone interact. energy: -0.556 local terms energy: -68.055183 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -157.840561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.840561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.840561 (E_RNA) where: Base-Base interactions energy: -92.134 where: short stacking energy: -40.467 Base-Backbone interact. energy: -0.533 local terms energy: -65.173704 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -95.802007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.802007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.802007 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -34.030 Base-Backbone interact. energy: -0.139 local terms energy: -54.439053 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -87.982116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.982116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.982116 (E_RNA) where: Base-Base interactions energy: -25.932 where: short stacking energy: -21.361 Base-Backbone interact. energy: -0.147 local terms energy: -61.903798 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -84.831040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.831040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.831040 (E_RNA) where: Base-Base interactions energy: -29.046 where: short stacking energy: -24.748 Base-Backbone interact. energy: -0.116 local terms energy: -55.669517 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -5.731 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -232.083646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.083646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.083646 (E_RNA) where: Base-Base interactions energy: -153.490 where: short stacking energy: -55.915 Base-Backbone interact. energy: -0.644 local terms energy: -77.950577 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -256.543912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.543912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.543912 (E_RNA) where: Base-Base interactions energy: -179.283 where: short stacking energy: -52.246 Base-Backbone interact. energy: -0.641 local terms energy: -76.619666 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -209.375245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.375245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.375245 (E_RNA) where: Base-Base interactions energy: -129.121 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.074 local terms energy: -80.179869 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -20.404 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -218.926401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.926401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.926401 (E_RNA) where: Base-Base interactions energy: -142.210 where: short stacking energy: -50.803 Base-Backbone interact. energy: -0.239 local terms energy: -76.477461 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -208.086985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.086985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.086985 (E_RNA) where: Base-Base interactions energy: -136.420 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.483 local terms energy: -71.183899 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -13.839 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -190.482406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.482406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.482406 (E_RNA) where: Base-Base interactions energy: -106.576 where: short stacking energy: -68.292 Base-Backbone interact. energy: -0.519 local terms energy: -83.387025 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -102.517581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.517581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.517581 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -23.692 Base-Backbone interact. energy: 0.431 local terms energy: -48.444590 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -142.722254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.722254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.722254 (E_RNA) where: Base-Base interactions energy: -92.617 where: short stacking energy: -48.675 Base-Backbone interact. energy: 0.191 local terms energy: -50.296046 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -90.583389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.583389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.583389 (E_RNA) where: Base-Base interactions energy: -27.515 where: short stacking energy: -24.390 Base-Backbone interact. energy: 1.596 local terms energy: -64.664065 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -85.614665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.614665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.614665 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -25.833 Base-Backbone interact. energy: -0.051 local terms energy: -49.644306 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -3.090 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -238.140850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.140850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.140850 (E_RNA) where: Base-Base interactions energy: -151.763 where: short stacking energy: -63.257 Base-Backbone interact. energy: -0.078 local terms energy: -86.299882 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -242.972567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.972567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.972567 (E_RNA) where: Base-Base interactions energy: -154.486 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.087 local terms energy: -88.399577 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -251.233242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.233242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.233242 (E_RNA) where: Base-Base interactions energy: -165.008 where: short stacking energy: -65.613 Base-Backbone interact. energy: -1.550 local terms energy: -84.674626 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -220.956285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.956285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.956285 (E_RNA) where: Base-Base interactions energy: -147.883 where: short stacking energy: -63.775 Base-Backbone interact. energy: 0.007 local terms energy: -73.080425 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -12.670 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -202.880621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.880621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.880621 (E_RNA) where: Base-Base interactions energy: -129.267 where: short stacking energy: -56.752 Base-Backbone interact. energy: -0.122 local terms energy: -73.492192 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -15.468 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -150.253877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.253877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.253877 (E_RNA) where: Base-Base interactions energy: -79.192 where: short stacking energy: -38.655 Base-Backbone interact. energy: -1.351 local terms energy: -69.710475 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -106.945949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.945949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.945949 (E_RNA) where: Base-Base interactions energy: -51.310 where: short stacking energy: -42.510 Base-Backbone interact. energy: -0.133 local terms energy: -55.503053 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -92.760578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.760578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.760578 (E_RNA) where: Base-Base interactions energy: -31.396 where: short stacking energy: -27.410 Base-Backbone interact. energy: -0.303 local terms energy: -61.061638 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -8.193 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -81.945320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.945320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.945320 (E_RNA) where: Base-Base interactions energy: -31.320 where: short stacking energy: -17.543 Base-Backbone interact. energy: -0.800 local terms energy: -49.825214 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: 6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -76.868222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.868222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.868222 (E_RNA) where: Base-Base interactions energy: -17.234 where: short stacking energy: -15.996 Base-Backbone interact. energy: -0.125 local terms energy: -59.508474 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -256.784401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.784401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.784401 (E_RNA) where: Base-Base interactions energy: -170.689 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.371 local terms energy: -85.725320 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -229.603175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.603175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.603175 (E_RNA) where: Base-Base interactions energy: -147.861 where: short stacking energy: -63.239 Base-Backbone interact. energy: 0.066 local terms energy: -81.808422 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -247.068535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.068535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.068535 (E_RNA) where: Base-Base interactions energy: -167.868 where: short stacking energy: -53.674 Base-Backbone interact. energy: -0.744 local terms energy: -78.456777 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -221.504453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.504453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.504453 (E_RNA) where: Base-Base interactions energy: -144.853 where: short stacking energy: -54.395 Base-Backbone interact. energy: 0.853 local terms energy: -77.504179 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -167.161862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.161862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.161862 (E_RNA) where: Base-Base interactions energy: -84.804 where: short stacking energy: -43.684 Base-Backbone interact. energy: -1.635 local terms energy: -80.722743 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -13.767 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -221.027650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.027650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.027650 (E_RNA) where: Base-Base interactions energy: -146.843 where: short stacking energy: -59.879 Base-Backbone interact. energy: -0.288 local terms energy: -73.896813 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -104.303033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.303033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.303033 (E_RNA) where: Base-Base interactions energy: -43.050 where: short stacking energy: -38.993 Base-Backbone interact. energy: -0.441 local terms energy: -60.812526 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -100.661912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.661912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.661912 (E_RNA) where: Base-Base interactions energy: -40.972 where: short stacking energy: -31.325 Base-Backbone interact. energy: -0.205 local terms energy: -59.485702 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -86.726301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.726301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.726301 (E_RNA) where: Base-Base interactions energy: -34.155 where: short stacking energy: -16.974 Base-Backbone interact. energy: -0.449 local terms energy: -52.122034 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: 3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -82.492791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.492791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.492791 (E_RNA) where: Base-Base interactions energy: -37.839 where: short stacking energy: -16.867 Base-Backbone interact. energy: 2.842 local terms energy: -47.495948 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: 0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -238.066031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.066031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.066031 (E_RNA) where: Base-Base interactions energy: -155.788 where: short stacking energy: -74.027 Base-Backbone interact. energy: -0.204 local terms energy: -82.073931 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -23.787 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -260.678369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.678369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.678369 (E_RNA) where: Base-Base interactions energy: -181.767 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.563 local terms energy: -78.348194 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -229.436498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.436498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.436498 (E_RNA) where: Base-Base interactions energy: -152.534 where: short stacking energy: -61.649 Base-Backbone interact. energy: -0.107 local terms energy: -76.795161 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -224.834544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.834544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.834544 (E_RNA) where: Base-Base interactions energy: -152.025 where: short stacking energy: -59.717 Base-Backbone interact. energy: 0.391 local terms energy: -73.201183 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -12.053 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -178.231033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.231033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.231033 (E_RNA) where: Base-Base interactions energy: -102.243 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.016 local terms energy: -75.971967 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -13.099 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -215.700979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.700979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.700979 (E_RNA) where: Base-Base interactions energy: -141.059 where: short stacking energy: -54.538 Base-Backbone interact. energy: -0.218 local terms energy: -74.423423 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -103.703066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.703066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.703066 (E_RNA) where: Base-Base interactions energy: -43.028 where: short stacking energy: -41.881 Base-Backbone interact. energy: -0.245 local terms energy: -60.430028 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -11.375 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: 177 Temperature: 1.250000 Total energy: -83.225908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.225908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.225908 (E_RNA) where: Base-Base interactions energy: -22.113 where: short stacking energy: -22.113 Base-Backbone interact. energy: 0.028 local terms energy: -61.141487 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -8.918 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: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -87.492998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.492998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.492998 (E_RNA) where: Base-Base interactions energy: -28.969 where: short stacking energy: -26.637 Base-Backbone interact. energy: -0.254 local terms energy: -58.269600 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -80.596301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.596301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.596301 (E_RNA) where: Base-Base interactions energy: -28.537 where: short stacking energy: -20.475 Base-Backbone interact. energy: -0.372 local terms energy: -51.687880 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -248.997754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.997754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.997754 (E_RNA) where: Base-Base interactions energy: -157.053 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.329 local terms energy: -91.614983 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -256.381677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.381677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.381677 (E_RNA) where: Base-Base interactions energy: -176.432 where: short stacking energy: -65.485 Base-Backbone interact. energy: -0.832 local terms energy: -79.117699 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -212.580910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.580910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.580910 (E_RNA) where: Base-Base interactions energy: -131.733 where: short stacking energy: -51.414 Base-Backbone interact. energy: -0.009 local terms energy: -80.838643 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -221.889345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.889345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.889345 (E_RNA) where: Base-Base interactions energy: -146.986 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.745 local terms energy: -74.158101 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -201.637051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.637051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.637051 (E_RNA) where: Base-Base interactions energy: -131.449 where: short stacking energy: -57.128 Base-Backbone interact. energy: 0.602 local terms energy: -70.789832 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -183.759232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.759232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.759232 (E_RNA) where: Base-Base interactions energy: -105.252 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.455 local terms energy: -78.051932 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -19.056 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -92.643516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.643516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.643516 (E_RNA) where: Base-Base interactions energy: -28.465 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.467 local terms energy: -63.711941 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -12.642 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -88.130954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.130954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.130954 (E_RNA) where: Base-Base interactions energy: -28.052 where: short stacking energy: -22.686 Base-Backbone interact. energy: -0.075 local terms energy: -60.003932 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -90.110308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.110308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.110308 (E_RNA) where: Base-Base interactions energy: -35.161 where: short stacking energy: -30.914 Base-Backbone interact. energy: -0.758 local terms energy: -54.191382 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -84.308839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.308839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.308839 (E_RNA) where: Base-Base interactions energy: -24.527 where: short stacking energy: -24.527 Base-Backbone interact. energy: -0.126 local terms energy: -59.655710 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -243.923234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.923234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.923234 (E_RNA) where: Base-Base interactions energy: -158.859 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.703 local terms energy: -84.361292 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -262.137990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.137990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.137990 (E_RNA) where: Base-Base interactions energy: -187.299 where: short stacking energy: -49.832 Base-Backbone interact. energy: 0.036 local terms energy: -74.875138 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -224.974744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.974744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.974744 (E_RNA) where: Base-Base interactions energy: -142.445 where: short stacking energy: -58.335 Base-Backbone interact. energy: -0.335 local terms energy: -82.194385 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -224.685253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.685253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.685253 (E_RNA) where: Base-Base interactions energy: -152.266 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.810 local terms energy: -71.609133 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -12.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -225.538289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.538289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.538289 (E_RNA) where: Base-Base interactions energy: -148.993 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.175 local terms energy: -76.370075 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -165.064757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.064757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.064757 (E_RNA) where: Base-Base interactions energy: -92.267 where: short stacking energy: -47.550 Base-Backbone interact. energy: -0.149 local terms energy: -72.648673 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -12.434 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: 179 Temperature: 1.200000 Total energy: -98.060850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.060850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.060850 (E_RNA) where: Base-Base interactions energy: -35.415 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.087 local terms energy: -62.558703 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -101.173197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.173197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.173197 (E_RNA) where: Base-Base interactions energy: -31.431 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.014 local terms energy: -69.727684 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -88.303085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.303085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.303085 (E_RNA) where: Base-Base interactions energy: -20.261 where: short stacking energy: -19.654 Base-Backbone interact. energy: -0.164 local terms energy: -67.877869 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -79.736845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.736845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.736845 (E_RNA) where: Base-Base interactions energy: -23.937 where: short stacking energy: -23.430 Base-Backbone interact. energy: -0.423 local terms energy: -55.377432 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: 2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -268.384639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.384639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384639 (E_RNA) where: Base-Base interactions energy: -191.295 where: short stacking energy: -63.341 Base-Backbone interact. energy: 0.165 local terms energy: -77.255179 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -14.745 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: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -250.809504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.809504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.809504 (E_RNA) where: Base-Base interactions energy: -157.459 where: short stacking energy: -68.293 Base-Backbone interact. energy: -0.008 local terms energy: -93.342472 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -22.055 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: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -224.285612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.285612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.285612 (E_RNA) where: Base-Base interactions energy: -144.941 where: short stacking energy: -53.364 Base-Backbone interact. energy: -0.004 local terms energy: -79.340244 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -207.454713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.454713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.454713 (E_RNA) where: Base-Base interactions energy: -135.418 where: short stacking energy: -58.379 Base-Backbone interact. energy: -0.298 local terms energy: -71.737905 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -207.108540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.108540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.108540 (E_RNA) where: Base-Base interactions energy: -140.711 where: short stacking energy: -52.252 Base-Backbone interact. energy: -0.093 local terms energy: -66.304391 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -152.096927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.096927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.096927 (E_RNA) where: Base-Base interactions energy: -78.508 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.081 local terms energy: -73.508294 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -101.124644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.124644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.124644 (E_RNA) where: Base-Base interactions energy: -37.540 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.681 local terms energy: -62.903577 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -94.364178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.364178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.364178 (E_RNA) where: Base-Base interactions energy: -38.885 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.025 local terms energy: -55.454451 where: bonds (distance) C4'-P energy: -7.883 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -87.731274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.731274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.731274 (E_RNA) where: Base-Base interactions energy: -31.750 where: short stacking energy: -19.727 Base-Backbone interact. energy: -0.335 local terms energy: -55.646721 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -83.161826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.161826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.161826 (E_RNA) where: Base-Base interactions energy: -24.584 where: short stacking energy: -24.584 Base-Backbone interact. energy: -0.098 local terms energy: -58.479792 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -264.751653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.751653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.751653 (E_RNA) where: Base-Base interactions energy: -181.422 where: short stacking energy: -59.178 Base-Backbone interact. energy: -0.707 local terms energy: -82.622924 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -240.391109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.391109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.391109 (E_RNA) where: Base-Base interactions energy: -153.623 where: short stacking energy: -73.598 Base-Backbone interact. energy: -0.027 local terms energy: -86.741354 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -220.658300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.658300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.658300 (E_RNA) where: Base-Base interactions energy: -139.131 where: short stacking energy: -57.907 Base-Backbone interact. energy: -0.513 local terms energy: -81.014738 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -211.184540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.184540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.184540 (E_RNA) where: Base-Base interactions energy: -132.863 where: short stacking energy: -46.218 Base-Backbone interact. energy: -0.713 local terms energy: -77.608610 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -206.857312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.857312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.857312 (E_RNA) where: Base-Base interactions energy: -144.310 where: short stacking energy: -49.068 Base-Backbone interact. energy: 1.368 local terms energy: -63.915401 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -96.860728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.860728 (E_RNA) where: Base-Base interactions energy: -41.379 where: short stacking energy: -40.256 Base-Backbone interact. energy: -0.288 local terms energy: -55.193585 where: bonds (distance) C4'-P energy: -7.434 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -162.003602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.003602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.003602 (E_RNA) where: Base-Base interactions energy: -92.899 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.004 local terms energy: -69.100527 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -9.084 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: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -102.267463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.267463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.267463 (E_RNA) where: Base-Base interactions energy: -55.449 where: short stacking energy: -32.309 Base-Backbone interact. energy: -0.176 local terms energy: -46.642508 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: 2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -82.770974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.770974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.770974 (E_RNA) where: Base-Base interactions energy: -20.642 where: short stacking energy: -17.934 Base-Backbone interact. energy: -0.207 local terms energy: -61.922069 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: 0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -80.459625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.459625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.459625 (E_RNA) where: Base-Base interactions energy: -30.894 where: short stacking energy: -21.600 Base-Backbone interact. energy: -0.277 local terms energy: -49.289145 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -4.618 flat angles P-C4'-P energy: -11.133 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -250.468036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.468036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.468036 (E_RNA) where: Base-Base interactions energy: -162.770 where: short stacking energy: -68.419 Base-Backbone interact. energy: -0.004 local terms energy: -87.693547 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -252.193928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.193928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.193928 (E_RNA) where: Base-Base interactions energy: -170.177 where: short stacking energy: -57.278 Base-Backbone interact. energy: -0.652 local terms energy: -81.365219 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -13.370 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -216.397372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.397372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.397372 (E_RNA) where: Base-Base interactions energy: -143.583 where: short stacking energy: -53.149 Base-Backbone interact. energy: -0.436 local terms energy: -72.379093 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -218.458050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.458050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.458050 (E_RNA) where: Base-Base interactions energy: -145.153 where: short stacking energy: -58.544 Base-Backbone interact. energy: 0.813 local terms energy: -74.117850 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -202.261605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.261605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.261605 (E_RNA) where: Base-Base interactions energy: -123.575 where: short stacking energy: -50.188 Base-Backbone interact. energy: -0.103 local terms energy: -78.583233 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -102.792226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.792226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.792226 (E_RNA) where: Base-Base interactions energy: -44.279 where: short stacking energy: -32.308 Base-Backbone interact. energy: -0.391 local terms energy: -58.122155 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -162.965793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.965793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.965793 (E_RNA) where: Base-Base interactions energy: -93.497 where: short stacking energy: -47.528 Base-Backbone interact. energy: 0.290 local terms energy: -69.759274 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -101.493770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.493770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.493770 (E_RNA) where: Base-Base interactions energy: -39.149 where: short stacking energy: -30.539 Base-Backbone interact. energy: 0.572 local terms energy: -62.916367 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -88.897488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.897488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.897488 (E_RNA) where: Base-Base interactions energy: -32.425 where: short stacking energy: -23.806 Base-Backbone interact. energy: 1.094 local terms energy: -57.566430 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -85.309808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.309808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.309808 (E_RNA) where: Base-Base interactions energy: -32.522 where: short stacking energy: -30.962 Base-Backbone interact. energy: -1.138 local terms energy: -51.649680 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -6.204 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: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -240.054168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.054168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.054168 (E_RNA) where: Base-Base interactions energy: -160.480 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.630 local terms energy: -78.944142 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -232.026732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.026732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.026732 (E_RNA) where: Base-Base interactions energy: -160.606 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.348 local terms energy: -71.072637 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.764 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: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -248.777468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.777468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.777468 (E_RNA) where: Base-Base interactions energy: -171.452 where: short stacking energy: -65.296 Base-Backbone interact. energy: 0.036 local terms energy: -77.361751 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -218.296375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.296375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.296375 (E_RNA) where: Base-Base interactions energy: -140.938 where: short stacking energy: -58.780 Base-Backbone interact. energy: -0.004 local terms energy: -77.354940 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -178.940008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.940008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.940008 (E_RNA) where: Base-Base interactions energy: -110.713 where: short stacking energy: -53.791 Base-Backbone interact. energy: -0.238 local terms energy: -67.989705 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -179.898893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.898893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.898893 (E_RNA) where: Base-Base interactions energy: -99.307 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.092 local terms energy: -80.499634 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -108.234077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.234077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.234077 (E_RNA) where: Base-Base interactions energy: -57.029 where: short stacking energy: -33.571 Base-Backbone interact. energy: -0.511 local terms energy: -50.693682 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -8.583 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -99.603605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.603605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.603605 (E_RNA) where: Base-Base interactions energy: -36.076 where: short stacking energy: -36.076 Base-Backbone interact. energy: -0.018 local terms energy: -63.509140 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -102.085305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.085305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.085305 (E_RNA) where: Base-Base interactions energy: -38.438 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.765 local terms energy: -62.882716 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -3.695 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -83.505508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.505508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.505508 (E_RNA) where: Base-Base interactions energy: -25.860 where: short stacking energy: -25.329 Base-Backbone interact. energy: 1.112 local terms energy: -58.757290 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -237.366560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.366560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.366560 (E_RNA) where: Base-Base interactions energy: -152.477 where: short stacking energy: -59.549 Base-Backbone interact. energy: -0.073 local terms energy: -84.816659 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -16.101 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: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -243.694636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.694636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.694636 (E_RNA) where: Base-Base interactions energy: -155.919 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.967 local terms energy: -86.809014 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -254.867894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.867894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.867894 (E_RNA) where: Base-Base interactions energy: -179.873 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.999 local terms energy: -73.996828 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -7.069 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -213.944405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.944405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.944405 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.183 local terms energy: -78.258463 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -13.355 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -156.324524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.324524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.324524 (E_RNA) where: Base-Base interactions energy: -94.736 where: short stacking energy: -43.921 Base-Backbone interact. energy: -0.054 local terms energy: -61.534333 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -164.739844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.739844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.739844 (E_RNA) where: Base-Base interactions energy: -99.474 where: short stacking energy: -49.331 Base-Backbone interact. energy: -0.023 local terms energy: -65.243076 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -12.350 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: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -82.567605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.567605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.567605 (E_RNA) where: Base-Base interactions energy: -26.879 where: short stacking energy: -26.879 Base-Backbone interact. energy: -0.193 local terms energy: -55.495548 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: 3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -92.794594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.794594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.794594 (E_RNA) where: Base-Base interactions energy: -31.894 where: short stacking energy: -23.202 Base-Backbone interact. energy: -0.503 local terms energy: -60.397230 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -87.403850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.403850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.403850 (E_RNA) where: Base-Base interactions energy: -29.003 where: short stacking energy: -26.012 Base-Backbone interact. energy: -0.094 local terms energy: -58.307012 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -79.455158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.455158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.455158 (E_RNA) where: Base-Base interactions energy: -23.223 where: short stacking energy: -19.115 Base-Backbone interact. energy: -0.940 local terms energy: -55.291560 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: 2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -229.956057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.956057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.956057 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -59.708 Base-Backbone interact. energy: 0.380 local terms energy: -76.940003 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -230.017456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.017456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.017456 (E_RNA) where: Base-Base interactions energy: -144.480 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.225 local terms energy: -85.312305 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -246.033578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.033578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.033578 (E_RNA) where: Base-Base interactions energy: -169.932 where: short stacking energy: -59.662 Base-Backbone interact. energy: -0.989 local terms energy: -75.112587 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -212.646341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.646341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.646341 (E_RNA) where: Base-Base interactions energy: -138.628 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.140 local terms energy: -73.878699 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -170.823328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.823328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.823328 (E_RNA) where: Base-Base interactions energy: -95.175 where: short stacking energy: -50.994 Base-Backbone interact. energy: -0.107 local terms energy: -75.541791 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -13.523 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -161.060603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.060603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.060603 (E_RNA) where: Base-Base interactions energy: -93.750 where: short stacking energy: -38.354 Base-Backbone interact. energy: -0.078 local terms energy: -67.233275 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -95.346977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.346977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.346977 (E_RNA) where: Base-Base interactions energy: -37.606 where: short stacking energy: -19.791 Base-Backbone interact. energy: -0.146 local terms energy: -57.595010 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -2.314 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -95.835774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.835774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.835774 (E_RNA) where: Base-Base interactions energy: -37.827 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.043 local terms energy: -57.965733 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -85.508429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.508429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.508429 (E_RNA) where: Base-Base interactions energy: -43.078 where: short stacking energy: -25.057 Base-Backbone interact. energy: -1.162 local terms energy: -41.268860 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: 3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -88.331503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.331503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.331503 (E_RNA) where: Base-Base interactions energy: -36.544 where: short stacking energy: -32.177 Base-Backbone interact. energy: -0.607 local terms energy: -51.179713 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -12.862 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: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -247.770417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.770417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.770417 (E_RNA) where: Base-Base interactions energy: -155.316 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.628 local terms energy: -91.826413 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -20.836 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -228.112247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.112247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.112247 (E_RNA) where: Base-Base interactions energy: -149.916 where: short stacking energy: -66.637 Base-Backbone interact. energy: -0.061 local terms energy: -78.135155 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -16.156 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: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -220.071215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.071215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.071215 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -64.191 Base-Backbone interact. energy: -0.078 local terms energy: -67.810633 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -15.763 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -239.468535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.468535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.468535 (E_RNA) where: Base-Base interactions energy: -158.442 where: short stacking energy: -48.673 Base-Backbone interact. energy: -0.725 local terms energy: -80.301599 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.955 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: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -164.917677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.917677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.917677 (E_RNA) where: Base-Base interactions energy: -97.601 where: short stacking energy: -41.176 Base-Backbone interact. energy: -0.457 local terms energy: -66.859918 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -9.750 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: 186 Temperature: 1.150000 Total energy: -168.390531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.390531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.390531 (E_RNA) where: Base-Base interactions energy: -95.233 where: short stacking energy: -43.101 Base-Backbone interact. energy: 1.532 local terms energy: -74.689641 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -6.098 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -107.751558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.751558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.751558 (E_RNA) where: Base-Base interactions energy: -43.454 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.035 local terms energy: -64.262701 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -4.403 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -99.765624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.765624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.765624 (E_RNA) where: Base-Base interactions energy: -31.181 where: short stacking energy: -29.757 Base-Backbone interact. energy: -0.232 local terms energy: -68.352767 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -87.440583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.440583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.440583 (E_RNA) where: Base-Base interactions energy: -32.334 where: short stacking energy: -23.988 Base-Backbone interact. energy: -0.294 local terms energy: -54.813252 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: 0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -84.840748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.840748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.840748 (E_RNA) where: Base-Base interactions energy: -31.587 where: short stacking energy: -22.303 Base-Backbone interact. energy: -0.428 local terms energy: -52.825477 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: 2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -249.020397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.020397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.020397 (E_RNA) where: Base-Base interactions energy: -155.420 where: short stacking energy: -81.390 Base-Backbone interact. energy: -0.745 local terms energy: -92.855240 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -237.590023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.590023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.590023 (E_RNA) where: Base-Base interactions energy: -153.593 where: short stacking energy: -70.011 Base-Backbone interact. energy: -1.046 local terms energy: -82.950351 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -19.803 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -226.578010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.578010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.578010 (E_RNA) where: Base-Base interactions energy: -147.362 where: short stacking energy: -65.275 Base-Backbone interact. energy: -0.176 local terms energy: -79.039886 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -15.923 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: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -240.306892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.306892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.306892 (E_RNA) where: Base-Base interactions energy: -161.748 where: short stacking energy: -58.598 Base-Backbone interact. energy: -0.352 local terms energy: -78.206432 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -146.456846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.456846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.456846 (E_RNA) where: Base-Base interactions energy: -80.100 where: short stacking energy: -36.687 Base-Backbone interact. energy: -0.771 local terms energy: -65.585917 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -165.859871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.859871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.859871 (E_RNA) where: Base-Base interactions energy: -96.150 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.884 local terms energy: -68.825515 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -120.416017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.416017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.416017 (E_RNA) where: Base-Base interactions energy: -66.670 where: short stacking energy: -28.796 Base-Backbone interact. energy: -0.265 local terms energy: -53.481735 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -90.416373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.416373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.416373 (E_RNA) where: Base-Base interactions energy: -37.003 where: short stacking energy: -22.310 Base-Backbone interact. energy: -0.544 local terms energy: -52.870016 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -11.326 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -90.962922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.962922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.962922 (E_RNA) where: Base-Base interactions energy: -25.788 where: short stacking energy: -25.595 Base-Backbone interact. energy: -0.559 local terms energy: -64.615309 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -76.240248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.240248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.240248 (E_RNA) where: Base-Base interactions energy: -30.139 where: short stacking energy: -19.108 Base-Backbone interact. energy: -0.524 local terms energy: -45.577285 where: bonds (distance) C4'-P energy: -6.088 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: 5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -246.612051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.612051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.612051 (E_RNA) where: Base-Base interactions energy: -159.496 where: short stacking energy: -60.471 Base-Backbone interact. energy: -0.877 local terms energy: -86.239019 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -232.755452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.755452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.755452 (E_RNA) where: Base-Base interactions energy: -144.558 where: short stacking energy: -66.420 Base-Backbone interact. energy: -0.067 local terms energy: -88.131016 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -16.972 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: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -252.471672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.471672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.471672 (E_RNA) where: Base-Base interactions energy: -170.726 where: short stacking energy: -54.116 Base-Backbone interact. energy: -0.631 local terms energy: -81.114683 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -17.465 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -220.864218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.864218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.864218 (E_RNA) where: Base-Base interactions energy: -137.407 where: short stacking energy: -56.237 Base-Backbone interact. energy: -0.065 local terms energy: -83.392107 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -141.350093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.350093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.350093 (E_RNA) where: Base-Base interactions energy: -79.777 where: short stacking energy: -41.493 Base-Backbone interact. energy: 1.223 local terms energy: -62.795811 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -164.165992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.165992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.165992 (E_RNA) where: Base-Base interactions energy: -93.523 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.178 local terms energy: -70.465462 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -176.319274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.319274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.319274 (E_RNA) where: Base-Base interactions energy: -105.256 where: short stacking energy: -45.429 Base-Backbone interact. energy: -0.304 local terms energy: -70.758837 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -10.572 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -85.310650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.310650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.310650 (E_RNA) where: Base-Base interactions energy: -32.754 where: short stacking energy: -31.163 Base-Backbone interact. energy: -0.226 local terms energy: -52.331059 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -83.067417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.067417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.067417 (E_RNA) where: Base-Base interactions energy: -23.559 where: short stacking energy: -21.581 Base-Backbone interact. energy: -0.371 local terms energy: -59.137980 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -78.456789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.456789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.456789 (E_RNA) where: Base-Base interactions energy: -30.032 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.228 local terms energy: -48.197642 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -2.387 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -244.271376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.271376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.271376 (E_RNA) where: Base-Base interactions energy: -165.302 where: short stacking energy: -70.608 Base-Backbone interact. energy: -0.401 local terms energy: -78.567948 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -256.540482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.540482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.540482 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.504 local terms energy: -72.541439 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -224.589437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.589437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.589437 (E_RNA) where: Base-Base interactions energy: -142.801 where: short stacking energy: -67.335 Base-Backbone interact. energy: -0.049 local terms energy: -81.738861 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -21.452 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -223.248727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.248727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.248727 (E_RNA) where: Base-Base interactions energy: -146.664 where: short stacking energy: -61.156 Base-Backbone interact. energy: -0.193 local terms energy: -76.391768 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -167.287893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.287893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.287893 (E_RNA) where: Base-Base interactions energy: -97.264 where: short stacking energy: -48.296 Base-Backbone interact. energy: 0.590 local terms energy: -70.613083 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -177.134696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.134696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.134696 (E_RNA) where: Base-Base interactions energy: -106.016 where: short stacking energy: -47.581 Base-Backbone interact. energy: 0.508 local terms energy: -71.627271 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -172.310094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.310094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.310094 (E_RNA) where: Base-Base interactions energy: -102.680 where: short stacking energy: -46.171 Base-Backbone interact. energy: -0.388 local terms energy: -69.241327 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -89.587779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.587779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.587779 (E_RNA) where: Base-Base interactions energy: -30.645 where: short stacking energy: -30.454 Base-Backbone interact. energy: -0.342 local terms energy: -58.600562 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -77.741523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.741523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.741523 (E_RNA) where: Base-Base interactions energy: -22.234 where: short stacking energy: -17.416 Base-Backbone interact. energy: 1.271 local terms energy: -56.778708 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: 3.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -93.748059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.748059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.748059 (E_RNA) where: Base-Base interactions energy: -32.026 where: short stacking energy: -22.181 Base-Backbone interact. energy: -0.150 local terms energy: -61.572272 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -252.759143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.759143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.759143 (E_RNA) where: Base-Base interactions energy: -175.269 where: short stacking energy: -62.915 Base-Backbone interact. energy: -0.614 local terms energy: -76.875895 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -252.124806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.124806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.124806 (E_RNA) where: Base-Base interactions energy: -166.680 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.383 local terms energy: -85.062087 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -229.947720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.947720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.947720 (E_RNA) where: Base-Base interactions energy: -149.909 where: short stacking energy: -66.149 Base-Backbone interact. energy: -0.271 local terms energy: -79.767398 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -239.194185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.194185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.194185 (E_RNA) where: Base-Base interactions energy: -162.849 where: short stacking energy: -70.102 Base-Backbone interact. energy: -0.489 local terms energy: -75.856439 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -18.451 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: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -183.900007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.900007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.900007 (E_RNA) where: Base-Base interactions energy: -112.967 where: short stacking energy: -55.770 Base-Backbone interact. energy: -0.175 local terms energy: -70.758398 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -147.312581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.312581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.312581 (E_RNA) where: Base-Base interactions energy: -80.035 where: short stacking energy: -40.086 Base-Backbone interact. energy: -0.056 local terms energy: -67.222222 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -10.327 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -160.178833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.178833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.178833 (E_RNA) where: Base-Base interactions energy: -91.870 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.002 local terms energy: -68.307649 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -97.868602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.868602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.868602 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -24.468 Base-Backbone interact. energy: 1.644 local terms energy: -57.452201 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -91.158621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.158621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.158621 (E_RNA) where: Base-Base interactions energy: -32.592 where: short stacking energy: -32.592 Base-Backbone interact. energy: -0.215 local terms energy: -58.351530 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -79.520735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.520735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.520735 (E_RNA) where: Base-Base interactions energy: -34.401 where: short stacking energy: -26.875 Base-Backbone interact. energy: -1.082 local terms energy: -44.038565 where: bonds (distance) C4'-P energy: -8.442 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: 0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -256.115556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.115556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.115556 (E_RNA) where: Base-Base interactions energy: -175.324 where: short stacking energy: -61.125 Base-Backbone interact. energy: -0.921 local terms energy: -79.870251 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -237.771895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.771895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.771895 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -71.404 Base-Backbone interact. energy: -0.195 local terms energy: -76.143034 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -17.211 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -241.586397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.586397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.586397 (E_RNA) where: Base-Base interactions energy: -171.720 where: short stacking energy: -70.918 Base-Backbone interact. energy: 0.966 local terms energy: -70.832696 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -235.655372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.655372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.655372 (E_RNA) where: Base-Base interactions energy: -156.125 where: short stacking energy: -62.991 Base-Backbone interact. energy: -1.289 local terms energy: -78.241240 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -21.016 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: 191 Temperature: 1.100000 Total energy: -180.745441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.745441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.745441 (E_RNA) where: Base-Base interactions energy: -103.774 where: short stacking energy: -51.066 Base-Backbone interact. energy: -0.076 local terms energy: -76.895288 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -180.266841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.266841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.266841 (E_RNA) where: Base-Base interactions energy: -105.316 where: short stacking energy: -40.374 Base-Backbone interact. energy: 0.631 local terms energy: -75.581835 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -143.257289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.257289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.257289 (E_RNA) where: Base-Base interactions energy: -72.844 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.833 local terms energy: -69.580079 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -93.279041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.279041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.279041 (E_RNA) where: Base-Base interactions energy: -30.826 where: short stacking energy: -29.890 Base-Backbone interact. energy: -0.068 local terms energy: -62.384827 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -93.453079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.453079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.453079 (E_RNA) where: Base-Base interactions energy: -44.824 where: short stacking energy: -24.869 Base-Backbone interact. energy: 0.371 local terms energy: -49.000221 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -90.679274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.679274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.679274 (E_RNA) where: Base-Base interactions energy: -31.064 where: short stacking energy: -26.813 Base-Backbone interact. energy: -0.112 local terms energy: -59.503999 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -8.927 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -260.400269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.400269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.400269 (E_RNA) where: Base-Base interactions energy: -178.637 where: short stacking energy: -63.049 Base-Backbone interact. energy: -0.504 local terms energy: -81.258902 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -16.042 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: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -240.755701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.755701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.755701 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -67.287 Base-Backbone interact. energy: -0.050 local terms energy: -77.593862 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -17.573 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -239.966013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.966013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.966013 (E_RNA) where: Base-Base interactions energy: -159.112 where: short stacking energy: -66.541 Base-Backbone interact. energy: -0.219 local terms energy: -80.634274 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -19.449 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -227.582981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.582981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.582981 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.384 local terms energy: -79.791223 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -8.658 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -169.553462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.553462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.553462 (E_RNA) where: Base-Base interactions energy: -111.434 where: short stacking energy: -39.014 Base-Backbone interact. energy: 1.442 local terms energy: -59.561176 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -2.746 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -158.223755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.223755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.223755 (E_RNA) where: Base-Base interactions energy: -98.103 where: short stacking energy: -33.486 Base-Backbone interact. energy: -1.078 local terms energy: -59.043263 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -7.607 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: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -140.590922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.590922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.590922 (E_RNA) where: Base-Base interactions energy: -79.379 where: short stacking energy: -31.719 Base-Backbone interact. energy: 1.565 local terms energy: -62.776948 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -95.291056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.291056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.291056 (E_RNA) where: Base-Base interactions energy: -41.240 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.077 local terms energy: -53.974173 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -7.614 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -85.830414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.830414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.830414 (E_RNA) where: Base-Base interactions energy: -31.511 where: short stacking energy: -24.321 Base-Backbone interact. energy: -0.565 local terms energy: -53.754743 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: 1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -86.849708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.849708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.849708 (E_RNA) where: Base-Base interactions energy: -23.446 where: short stacking energy: -23.646 Base-Backbone interact. energy: -1.250 local terms energy: -62.153034 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -254.786029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.786029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.786029 (E_RNA) where: Base-Base interactions energy: -180.088 where: short stacking energy: -63.294 Base-Backbone interact. energy: -0.888 local terms energy: -73.810091 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -15.903 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -238.279226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.279226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.279226 (E_RNA) where: Base-Base interactions energy: -159.266 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.139 local terms energy: -78.874382 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -231.836891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.836891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.836891 (E_RNA) where: Base-Base interactions energy: -155.357 where: short stacking energy: -65.489 Base-Backbone interact. energy: -0.309 local terms energy: -76.171432 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -227.651589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.651589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.651589 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -61.386 Base-Backbone interact. energy: -0.249 local terms energy: -76.239866 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -14.984 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -163.201035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.201035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.201035 (E_RNA) where: Base-Base interactions energy: -91.137 where: short stacking energy: -53.970 Base-Backbone interact. energy: -0.749 local terms energy: -71.315018 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -157.234911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.234911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.234911 (E_RNA) where: Base-Base interactions energy: -87.765 where: short stacking energy: -45.304 Base-Backbone interact. energy: -0.018 local terms energy: -69.451256 where: bonds (distance) C4'-P energy: -8.947 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.189 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -150.307436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.307436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.307436 (E_RNA) where: Base-Base interactions energy: -86.325 where: short stacking energy: -38.723 Base-Backbone interact. energy: -0.001 local terms energy: -63.981717 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -4.082 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -94.290518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.290518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.290518 (E_RNA) where: Base-Base interactions energy: -37.985 where: short stacking energy: -36.335 Base-Backbone interact. energy: -0.460 local terms energy: -55.845361 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -93.902492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.902492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.902492 (E_RNA) where: Base-Base interactions energy: -44.447 where: short stacking energy: -30.222 Base-Backbone interact. energy: -0.056 local terms energy: -49.399000 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -79.761635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.761635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.761635 (E_RNA) where: Base-Base interactions energy: -24.157 where: short stacking energy: -23.488 Base-Backbone interact. energy: -0.724 local terms energy: -54.880579 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -245.430279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.430279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.430279 (E_RNA) where: Base-Base interactions energy: -167.521 where: short stacking energy: -56.918 Base-Backbone interact. energy: -0.766 local terms energy: -77.143643 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -245.822161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.822161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.822161 (E_RNA) where: Base-Base interactions energy: -159.757 where: short stacking energy: -65.809 Base-Backbone interact. energy: -0.108 local terms energy: -85.956854 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -235.352338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.352338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.352338 (E_RNA) where: Base-Base interactions energy: -160.027 where: short stacking energy: -63.622 Base-Backbone interact. energy: -0.133 local terms energy: -75.191620 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -230.740480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.740480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740480 (E_RNA) where: Base-Base interactions energy: -153.431 where: short stacking energy: -63.613 Base-Backbone interact. energy: 4.503 local terms energy: -81.813016 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -177.598580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.598580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.598580 (E_RNA) where: Base-Base interactions energy: -106.531 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.009 local terms energy: -71.058581 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -161.838197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.838197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.838197 (E_RNA) where: Base-Base interactions energy: -94.900 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.182 local terms energy: -66.756496 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -155.971305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.971305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.971305 (E_RNA) where: Base-Base interactions energy: -87.588 where: short stacking energy: -30.661 Base-Backbone interact. energy: -0.864 local terms energy: -67.518869 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -10.622 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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -88.840457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.840457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.840457 (E_RNA) where: Base-Base interactions energy: -35.886 where: short stacking energy: -17.577 Base-Backbone interact. energy: -0.300 local terms energy: -52.654225 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: 2.516 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: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -93.299002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.299002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.299002 (E_RNA) where: Base-Base interactions energy: -30.289 where: short stacking energy: -30.289 Base-Backbone interact. energy: 0.240 local terms energy: -63.249705 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -85.461320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.461320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.461320 (E_RNA) where: Base-Base interactions energy: -29.331 where: short stacking energy: -20.788 Base-Backbone interact. energy: -0.116 local terms energy: -56.014518 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -253.579250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.579250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.579250 (E_RNA) where: Base-Base interactions energy: -176.625 where: short stacking energy: -66.063 Base-Backbone interact. energy: 0.448 local terms energy: -77.402542 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -255.235656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.235656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.235656 (E_RNA) where: Base-Base interactions energy: -169.477 where: short stacking energy: -64.465 Base-Backbone interact. energy: -1.470 local terms energy: -84.288378 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -252.250951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.250951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.250951 (E_RNA) where: Base-Base interactions energy: -173.856 where: short stacking energy: -66.637 Base-Backbone interact. energy: 0.557 local terms energy: -78.951597 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -226.937499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.937499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.937499 (E_RNA) where: Base-Base interactions energy: -149.883 where: short stacking energy: -60.065 Base-Backbone interact. energy: -0.916 local terms energy: -76.138955 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -180.441458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.441458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.441458 (E_RNA) where: Base-Base interactions energy: -121.950 where: short stacking energy: -45.865 Base-Backbone interact. energy: -0.167 local terms energy: -58.324422 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -156.130961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.130961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.130961 (E_RNA) where: Base-Base interactions energy: -96.141 where: short stacking energy: -36.922 Base-Backbone interact. energy: -0.495 local terms energy: -59.494228 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -9.538 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -180.265211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.265211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.265211 (E_RNA) where: Base-Base interactions energy: -120.678 where: short stacking energy: -43.661 Base-Backbone interact. energy: -0.158 local terms energy: -59.429135 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -1.888 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -85.774913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.774913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.774913 (E_RNA) where: Base-Base interactions energy: -24.937 where: short stacking energy: -22.728 Base-Backbone interact. energy: -0.192 local terms energy: -60.646315 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -7.698 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -80.819646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.819646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.819646 (E_RNA) where: Base-Base interactions energy: -27.845 where: short stacking energy: -13.137 Base-Backbone interact. energy: -0.311 local terms energy: -52.663671 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -72.840183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.840183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.840183 (E_RNA) where: Base-Base interactions energy: -25.261 where: short stacking energy: -18.575 Base-Backbone interact. energy: -0.970 local terms energy: -46.609265 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -254.648795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.648795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.648795 (E_RNA) where: Base-Base interactions energy: -171.698 where: short stacking energy: -66.436 Base-Backbone interact. energy: -0.741 local terms energy: -82.209050 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -252.216470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.216470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.216470 (E_RNA) where: Base-Base interactions energy: -178.378 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.884 local terms energy: -72.954796 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -229.701233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.701233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.701233 (E_RNA) where: Base-Base interactions energy: -143.416 where: short stacking energy: -59.085 Base-Backbone interact. energy: -0.204 local terms energy: -86.081563 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -18.531 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -224.214310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.214310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.214310 (E_RNA) where: Base-Base interactions energy: -145.325 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.832 local terms energy: -78.056903 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -201.752168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.752168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.752168 (E_RNA) where: Base-Base interactions energy: -133.335 where: short stacking energy: -51.603 Base-Backbone interact. energy: -0.099 local terms energy: -68.318674 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -157.076504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.076504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.076504 (E_RNA) where: Base-Base interactions energy: -84.340 where: short stacking energy: -34.623 Base-Backbone interact. energy: -0.779 local terms energy: -71.957961 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -194.036632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.036632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.036632 (E_RNA) where: Base-Base interactions energy: -127.932 where: short stacking energy: -48.947 Base-Backbone interact. energy: -0.013 local terms energy: -66.092258 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -12.359 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -96.968504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.968504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.968504 (E_RNA) where: Base-Base interactions energy: -33.228 where: short stacking energy: -21.340 Base-Backbone interact. energy: 2.432 local terms energy: -66.171882 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -93.106237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.106237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.106237 (E_RNA) where: Base-Base interactions energy: -32.241 where: short stacking energy: -27.829 Base-Backbone interact. energy: 0.658 local terms energy: -61.522945 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -4.625 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -84.230706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.230706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.230706 (E_RNA) where: Base-Base interactions energy: -27.211 where: short stacking energy: -14.435 Base-Backbone interact. energy: -0.315 local terms energy: -56.704802 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -243.052920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.052920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.052920 (E_RNA) where: Base-Base interactions energy: -165.327 where: short stacking energy: -62.982 Base-Backbone interact. energy: 1.488 local terms energy: -79.213827 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -16.086 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -250.401213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.401213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.401213 (E_RNA) where: Base-Base interactions energy: -166.766 where: short stacking energy: -57.806 Base-Backbone interact. energy: -1.352 local terms energy: -82.282918 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -220.121912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.121912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.121912 (E_RNA) where: Base-Base interactions energy: -140.533 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.694 local terms energy: -78.894851 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -233.084005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.084005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.084005 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.485 local terms energy: -70.465560 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -15.917 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -206.185556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.185556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.185556 (E_RNA) where: Base-Base interactions energy: -132.853 where: short stacking energy: -51.968 Base-Backbone interact. energy: 0.696 local terms energy: -74.029164 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -211.211286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.211286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.211286 (E_RNA) where: Base-Base interactions energy: -139.622 where: short stacking energy: -48.994 Base-Backbone interact. energy: -1.295 local terms energy: -70.293806 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -149.771690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.771690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.771690 (E_RNA) where: Base-Base interactions energy: -78.658 where: short stacking energy: -30.910 Base-Backbone interact. energy: 1.763 local terms energy: -72.876204 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -103.369439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.369439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.369439 (E_RNA) where: Base-Base interactions energy: -52.275 where: short stacking energy: -41.624 Base-Backbone interact. energy: -0.080 local terms energy: -51.013774 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -81.235182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.235182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.235182 (E_RNA) where: Base-Base interactions energy: -20.779 where: short stacking energy: -16.909 Base-Backbone interact. energy: -0.132 local terms energy: -60.325037 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -98.950922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.950922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.950922 (E_RNA) where: Base-Base interactions energy: -38.101 where: short stacking energy: -32.999 Base-Backbone interact. energy: 1.140 local terms energy: -61.990133 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -259.267574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.267574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.267574 (E_RNA) where: Base-Base interactions energy: -171.190 where: short stacking energy: -59.366 Base-Backbone interact. energy: -2.469 local terms energy: -85.609048 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -243.720696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.720696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.720696 (E_RNA) where: Base-Base interactions energy: -153.932 where: short stacking energy: -64.779 Base-Backbone interact. energy: -0.206 local terms energy: -89.582459 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -246.741130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.741130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.741130 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -65.027 Base-Backbone interact. energy: 0.528 local terms energy: -86.885873 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -226.507164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.507164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.507164 (E_RNA) where: Base-Base interactions energy: -143.923 where: short stacking energy: -60.810 Base-Backbone interact. energy: -0.281 local terms energy: -82.302760 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -220.542352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.542352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.542352 (E_RNA) where: Base-Base interactions energy: -142.646 where: short stacking energy: -56.416 Base-Backbone interact. energy: -0.210 local terms energy: -77.685770 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -203.920535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.920535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.920535 (E_RNA) where: Base-Base interactions energy: -130.131 where: short stacking energy: -51.394 Base-Backbone interact. energy: -0.273 local terms energy: -73.516714 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -106.682708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.682708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.682708 (E_RNA) where: Base-Base interactions energy: -44.046 where: short stacking energy: -30.356 Base-Backbone interact. energy: -0.030 local terms energy: -62.606520 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -165.870952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.870952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.870952 (E_RNA) where: Base-Base interactions energy: -99.691 where: short stacking energy: -46.603 Base-Backbone interact. energy: -0.284 local terms energy: -65.895056 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -83.197969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.197969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.197969 (E_RNA) where: Base-Base interactions energy: -24.926 where: short stacking energy: -20.764 Base-Backbone interact. energy: 1.044 local terms energy: -59.315985 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -81.197444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.197444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.197444 (E_RNA) where: Base-Base interactions energy: -28.266 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.004 local terms energy: -52.927223 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -252.273220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.273220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.273220 (E_RNA) where: Base-Base interactions energy: -170.549 where: short stacking energy: -60.250 Base-Backbone interact. energy: -0.606 local terms energy: -81.118740 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -13.905 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -262.932092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.932092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.932092 (E_RNA) where: Base-Base interactions energy: -169.372 where: short stacking energy: -66.763 Base-Backbone interact. energy: 0.446 local terms energy: -94.006168 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -233.749087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.749087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.749087 (E_RNA) where: Base-Base interactions energy: -154.864 where: short stacking energy: -67.966 Base-Backbone interact. energy: -1.027 local terms energy: -77.857654 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -21.965 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -234.906266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.906266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.906266 (E_RNA) where: Base-Base interactions energy: -158.822 where: short stacking energy: -68.178 Base-Backbone interact. energy: -0.238 local terms energy: -75.846120 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -221.578177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.578177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.578177 (E_RNA) where: Base-Base interactions energy: -141.808 where: short stacking energy: -55.526 Base-Backbone interact. energy: -1.750 local terms energy: -78.020496 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -12.411 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -211.073969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.073969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.073969 (E_RNA) where: Base-Base interactions energy: -139.824 where: short stacking energy: -60.702 Base-Backbone interact. energy: 0.298 local terms energy: -71.547468 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -105.771620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.771620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.771620 (E_RNA) where: Base-Base interactions energy: -37.155 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.109 local terms energy: -68.507542 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -10.117 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: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -151.350417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.350417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.350417 (E_RNA) where: Base-Base interactions energy: -90.997 where: short stacking energy: -38.386 Base-Backbone interact. energy: -0.422 local terms energy: -59.931486 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -127.198596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.198596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.198596 (E_RNA) where: Base-Base interactions energy: -60.409 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.131 local terms energy: -66.658860 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -88.919745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.919745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.919745 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -14.602 Base-Backbone interact. energy: -0.263 local terms energy: -54.654838 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -261.040310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.040310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.040310 (E_RNA) where: Base-Base interactions energy: -173.037 where: short stacking energy: -68.450 Base-Backbone interact. energy: 0.048 local terms energy: -88.051038 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -259.119787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.119787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.119787 (E_RNA) where: Base-Base interactions energy: -184.928 where: short stacking energy: -50.063 Base-Backbone interact. energy: 0.183 local terms energy: -74.374175 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -246.941506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.941506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.941506 (E_RNA) where: Base-Base interactions energy: -163.595 where: short stacking energy: -68.732 Base-Backbone interact. energy: -0.117 local terms energy: -83.230167 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -235.696192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.696192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.696192 (E_RNA) where: Base-Base interactions energy: -159.861 where: short stacking energy: -61.892 Base-Backbone interact. energy: -0.498 local terms energy: -75.336625 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -225.589258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.589258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.589258 (E_RNA) where: Base-Base interactions energy: -158.115 where: short stacking energy: -53.675 Base-Backbone interact. energy: 0.494 local terms energy: -67.968326 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -14.689 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -216.559290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.559290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.559290 (E_RNA) where: Base-Base interactions energy: -141.669 where: short stacking energy: -57.429 Base-Backbone interact. energy: -0.215 local terms energy: -74.675349 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -149.445675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.445675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.445675 (E_RNA) where: Base-Base interactions energy: -86.335 where: short stacking energy: -36.185 Base-Backbone interact. energy: -0.262 local terms energy: -62.848750 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -97.017285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.017285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.017285 (E_RNA) where: Base-Base interactions energy: -43.919 where: short stacking energy: -22.686 Base-Backbone interact. energy: -0.229 local terms energy: -52.868423 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: 4.348 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -99.247010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.247010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.247010 (E_RNA) where: Base-Base interactions energy: -44.088 where: short stacking energy: -16.933 Base-Backbone interact. energy: 0.859 local terms energy: -56.018425 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -127.635137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.635137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.635137 (E_RNA) where: Base-Base interactions energy: -76.379 where: short stacking energy: -36.516 Base-Backbone interact. energy: -0.074 local terms energy: -51.182590 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -253.680910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.680910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.680910 (E_RNA) where: Base-Base interactions energy: -171.765 where: short stacking energy: -68.930 Base-Backbone interact. energy: 0.058 local terms energy: -81.974321 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -21.274 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -243.590446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.590446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.590446 (E_RNA) where: Base-Base interactions energy: -158.904 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.354 local terms energy: -84.332917 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -248.200358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.200358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.200358 (E_RNA) where: Base-Base interactions energy: -180.603 where: short stacking energy: -53.726 Base-Backbone interact. energy: 0.188 local terms energy: -67.785505 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -15.977 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -224.666370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.666370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666370 (E_RNA) where: Base-Base interactions energy: -142.829 where: short stacking energy: -61.559 Base-Backbone interact. energy: 1.326 local terms energy: -83.162817 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -216.950468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.950468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.950468 (E_RNA) where: Base-Base interactions energy: -147.127 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.269 local terms energy: -69.554320 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -8.031 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -208.666281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.666281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.666281 (E_RNA) where: Base-Base interactions energy: -131.991 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.100 local terms energy: -76.574993 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -8.830 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: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -158.000891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.000891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.000891 (E_RNA) where: Base-Base interactions energy: -95.859 where: short stacking energy: -40.862 Base-Backbone interact. energy: 4.478 local terms energy: -66.619742 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -99.623698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.623698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.623698 (E_RNA) where: Base-Base interactions energy: -38.497 where: short stacking energy: -27.374 Base-Backbone interact. energy: -0.134 local terms energy: -60.992961 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -81.348694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.348694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.348694 (E_RNA) where: Base-Base interactions energy: -25.679 where: short stacking energy: -11.388 Base-Backbone interact. energy: -0.464 local terms energy: -55.205139 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: 5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -87.812973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.812973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.812973 (E_RNA) where: Base-Base interactions energy: -30.933 where: short stacking energy: -24.493 Base-Backbone interact. energy: -0.126 local terms energy: -56.754049 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -263.840580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.840580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.840580 (E_RNA) where: Base-Base interactions energy: -188.557 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.303 local terms energy: -74.981029 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -245.722384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.722384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.722384 (E_RNA) where: Base-Base interactions energy: -157.814 where: short stacking energy: -66.143 Base-Backbone interact. energy: -0.045 local terms energy: -87.863314 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -235.623787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.623787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.623787 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -63.537 Base-Backbone interact. energy: -0.452 local terms energy: -75.753259 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -231.625889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.625889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.625889 (E_RNA) where: Base-Base interactions energy: -169.405 where: short stacking energy: -51.351 Base-Backbone interact. energy: 1.438 local terms energy: -63.659614 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -215.993983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.993983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.993983 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -51.549 Base-Backbone interact. energy: -1.535 local terms energy: -84.716954 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -17.839 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: 202 Temperature: 1.150000 Total energy: -214.411123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.411123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.411123 (E_RNA) where: Base-Base interactions energy: -140.991 where: short stacking energy: -61.348 Base-Backbone interact. energy: -0.011 local terms energy: -73.408670 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -146.084825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.084825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.084825 (E_RNA) where: Base-Base interactions energy: -78.132 where: short stacking energy: -27.740 Base-Backbone interact. energy: -0.287 local terms energy: -67.666484 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -3.405 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -111.113031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.113031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.113031 (E_RNA) where: Base-Base interactions energy: -59.976 where: short stacking energy: -30.362 Base-Backbone interact. energy: 0.475 local terms energy: -51.611226 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -84.945475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.945475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.945475 (E_RNA) where: Base-Base interactions energy: -30.979 where: short stacking energy: -19.538 Base-Backbone interact. energy: -0.511 local terms energy: -53.455612 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -81.063783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.063783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.063783 (E_RNA) where: Base-Base interactions energy: -23.721 where: short stacking energy: -22.975 Base-Backbone interact. energy: -0.113 local terms energy: -57.229490 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -246.303305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.303305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.303305 (E_RNA) where: Base-Base interactions energy: -172.894 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.183 local terms energy: -73.225965 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -234.969247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.969247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.969247 (E_RNA) where: Base-Base interactions energy: -157.039 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.051 local terms energy: -77.879362 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -245.108943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.108943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.108943 (E_RNA) where: Base-Base interactions energy: -159.561 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.076 local terms energy: -85.471257 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -237.843355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.843355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.843355 (E_RNA) where: Base-Base interactions energy: -160.097 where: short stacking energy: -52.892 Base-Backbone interact. energy: -1.596 local terms energy: -76.150357 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -213.452943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.452943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.452943 (E_RNA) where: Base-Base interactions energy: -144.556 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.304 local terms energy: -68.593389 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.952 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -212.180070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.180070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.180070 (E_RNA) where: Base-Base interactions energy: -141.959 where: short stacking energy: -49.346 Base-Backbone interact. energy: -0.448 local terms energy: -69.772589 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -8.540 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -168.586833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.586833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.586833 (E_RNA) where: Base-Base interactions energy: -104.971 where: short stacking energy: -46.170 Base-Backbone interact. energy: 2.845 local terms energy: -66.460785 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -107.886346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.886346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.886346 (E_RNA) where: Base-Base interactions energy: -44.377 where: short stacking energy: -41.530 Base-Backbone interact. energy: -0.133 local terms energy: -63.376522 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -8.004 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: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -91.019097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.019097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.019097 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -37.993 Base-Backbone interact. energy: -0.292 local terms energy: -52.171194 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -89.439978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.439978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.439978 (E_RNA) where: Base-Base interactions energy: -37.930 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.337 local terms energy: -51.173327 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -5.935 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -246.290732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.290732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.290732 (E_RNA) where: Base-Base interactions energy: -172.461 where: short stacking energy: -61.293 Base-Backbone interact. energy: -0.153 local terms energy: -73.677205 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -17.645 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -230.998200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.998200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.998200 (E_RNA) where: Base-Base interactions energy: -154.923 where: short stacking energy: -57.971 Base-Backbone interact. energy: -0.146 local terms energy: -75.928930 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -248.159123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.159123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.159123 (E_RNA) where: Base-Base interactions energy: -167.404 where: short stacking energy: -56.032 Base-Backbone interact. energy: 1.025 local terms energy: -81.779223 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -13.784 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -226.627113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.627113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.627113 (E_RNA) where: Base-Base interactions energy: -148.594 where: short stacking energy: -55.426 Base-Backbone interact. energy: -0.273 local terms energy: -77.759780 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -215.692961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.692961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.692961 (E_RNA) where: Base-Base interactions energy: -137.459 where: short stacking energy: -54.533 Base-Backbone interact. energy: 1.034 local terms energy: -79.268069 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -211.570110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.570110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.570110 (E_RNA) where: Base-Base interactions energy: -139.373 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.076 local terms energy: -72.121525 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -9.541 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -184.637857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.637857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.637857 (E_RNA) where: Base-Base interactions energy: -123.924 where: short stacking energy: -48.737 Base-Backbone interact. energy: 2.577 local terms energy: -63.291724 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -10.570 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: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -90.030086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.030086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.030086 (E_RNA) where: Base-Base interactions energy: -38.788 where: short stacking energy: -37.207 Base-Backbone interact. energy: -0.018 local terms energy: -51.223266 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -98.846002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.846002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846002 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -36.552 Base-Backbone interact. energy: -0.089 local terms energy: -62.204567 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -87.196581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.196581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.196581 (E_RNA) where: Base-Base interactions energy: -41.651 where: short stacking energy: -29.651 Base-Backbone interact. energy: -0.358 local terms energy: -45.187111 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -5.144 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: 205 Temperature: 0.900000 Total energy: -254.863666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.863666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.863666 (E_RNA) where: Base-Base interactions energy: -164.694 where: short stacking energy: -68.172 Base-Backbone interact. energy: 1.349 local terms energy: -91.517981 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -247.864032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.864032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.864032 (E_RNA) where: Base-Base interactions energy: -175.541 where: short stacking energy: -57.834 Base-Backbone interact. energy: -1.024 local terms energy: -71.298968 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -225.704638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.704638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.704638 (E_RNA) where: Base-Base interactions energy: -148.203 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.332 local terms energy: -77.169286 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -223.686694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.686694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.686694 (E_RNA) where: Base-Base interactions energy: -145.168 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.021 local terms energy: -78.497478 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -18.525 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -213.532713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.532713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.532713 (E_RNA) where: Base-Base interactions energy: -138.253 where: short stacking energy: -53.717 Base-Backbone interact. energy: -1.688 local terms energy: -73.591655 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -18.104 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: 205 Temperature: 1.150000 Total energy: -227.936516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.936516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.936516 (E_RNA) where: Base-Base interactions energy: -160.806 where: short stacking energy: -60.174 Base-Backbone interact. energy: -0.088 local terms energy: -67.042180 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -160.703059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.703059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.703059 (E_RNA) where: Base-Base interactions energy: -94.307 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.146 local terms energy: -66.250126 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -100.186161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.186161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.186161 (E_RNA) where: Base-Base interactions energy: -27.674 where: short stacking energy: -27.674 Base-Backbone interact. energy: -0.046 local terms energy: -72.466196 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -7.396 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -83.188347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.188347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.188347 (E_RNA) where: Base-Base interactions energy: -28.583 where: short stacking energy: -20.674 Base-Backbone interact. energy: 2.824 local terms energy: -57.428805 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -91.187959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.187959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.187959 (E_RNA) where: Base-Base interactions energy: -31.564 where: short stacking energy: -17.633 Base-Backbone interact. energy: -0.134 local terms energy: -59.490012 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: 1.235 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: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -258.254263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.254263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.254263 (E_RNA) where: Base-Base interactions energy: -173.389 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.967 local terms energy: -83.898506 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -19.363 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -248.613249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.613249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.613249 (E_RNA) where: Base-Base interactions energy: -171.271 where: short stacking energy: -60.824 Base-Backbone interact. energy: 0.234 local terms energy: -77.575904 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -228.548496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.548496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.548496 (E_RNA) where: Base-Base interactions energy: -147.975 where: short stacking energy: -66.609 Base-Backbone interact. energy: -0.176 local terms energy: -80.397618 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -226.247174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.247174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.247174 (E_RNA) where: Base-Base interactions energy: -152.911 where: short stacking energy: -60.092 Base-Backbone interact. energy: -0.236 local terms energy: -73.100294 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -219.990482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.990482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.990482 (E_RNA) where: Base-Base interactions energy: -140.362 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.220 local terms energy: -79.409077 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -226.093910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.093910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.093910 (E_RNA) where: Base-Base interactions energy: -146.831 where: short stacking energy: -56.001 Base-Backbone interact. energy: 0.551 local terms energy: -79.814530 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -159.588030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.588030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.588030 (E_RNA) where: Base-Base interactions energy: -102.129 where: short stacking energy: -38.165 Base-Backbone interact. energy: -1.691 local terms energy: -55.767925 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -96.534080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.534080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534080 (E_RNA) where: Base-Base interactions energy: -33.012 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.044 local terms energy: -63.478032 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -11.354 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -76.726959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.726959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.726959 (E_RNA) where: Base-Base interactions energy: -34.345 where: short stacking energy: -24.083 Base-Backbone interact. energy: -0.125 local terms energy: -42.257208 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -96.541704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.541704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.541704 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -32.542 Base-Backbone interact. energy: 0.863 local terms energy: -53.023273 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -241.213759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.213759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.213759 (E_RNA) where: Base-Base interactions energy: -156.661 where: short stacking energy: -70.564 Base-Backbone interact. energy: -0.503 local terms energy: -84.049506 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -13.804 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: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -247.036670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.036670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.036670 (E_RNA) where: Base-Base interactions energy: -161.168 where: short stacking energy: -69.818 Base-Backbone interact. energy: -0.495 local terms energy: -85.373589 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -244.521028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.521028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.521028 (E_RNA) where: Base-Base interactions energy: -165.133 where: short stacking energy: -52.398 Base-Backbone interact. energy: -0.048 local terms energy: -79.340478 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -210.699368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.699368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.699368 (E_RNA) where: Base-Base interactions energy: -143.290 where: short stacking energy: -55.209 Base-Backbone interact. energy: -0.273 local terms energy: -67.135545 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -216.917201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.917201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.917201 (E_RNA) where: Base-Base interactions energy: -145.789 where: short stacking energy: -58.923 Base-Backbone interact. energy: -0.596 local terms energy: -70.531595 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -237.606987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.606987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.606987 (E_RNA) where: Base-Base interactions energy: -156.280 where: short stacking energy: -57.921 Base-Backbone interact. energy: -0.281 local terms energy: -81.045841 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -17.128 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -102.385585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.385585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.385585 (E_RNA) where: Base-Base interactions energy: -46.116 where: short stacking energy: -22.451 Base-Backbone interact. energy: -0.827 local terms energy: -55.442931 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: 6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -98.118908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.118908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.118908 (E_RNA) where: Base-Base interactions energy: -35.018 where: short stacking energy: -31.409 Base-Backbone interact. energy: 0.175 local terms energy: -63.275679 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -95.155073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.155073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.155073 (E_RNA) where: Base-Base interactions energy: -39.342 where: short stacking energy: -35.982 Base-Backbone interact. energy: 0.223 local terms energy: -56.036394 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -90.406682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.406682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.406682 (E_RNA) where: Base-Base interactions energy: -38.245 where: short stacking energy: -26.403 Base-Backbone interact. energy: -0.049 local terms energy: -52.112439 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -248.028597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.028597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.028597 (E_RNA) where: Base-Base interactions energy: -160.036 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.399 local terms energy: -87.593815 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -238.042340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.042340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.042340 (E_RNA) where: Base-Base interactions energy: -156.125 where: short stacking energy: -58.180 Base-Backbone interact. energy: 0.014 local terms energy: -81.931097 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -242.382282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.382282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.382282 (E_RNA) where: Base-Base interactions energy: -167.946 where: short stacking energy: -54.890 Base-Backbone interact. energy: -0.590 local terms energy: -73.846855 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -226.079851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.079851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.079851 (E_RNA) where: Base-Base interactions energy: -147.305 where: short stacking energy: -61.638 Base-Backbone interact. energy: -0.801 local terms energy: -77.973718 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -207.631618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.631618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.631618 (E_RNA) where: Base-Base interactions energy: -131.930 where: short stacking energy: -52.810 Base-Backbone interact. energy: -0.062 local terms energy: -75.638962 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -9.825 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -208.530407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.530407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.530407 (E_RNA) where: Base-Base interactions energy: -138.606 where: short stacking energy: -59.234 Base-Backbone interact. energy: -0.131 local terms energy: -69.793263 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -98.853029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.853029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.853029 (E_RNA) where: Base-Base interactions energy: -36.325 where: short stacking energy: -21.155 Base-Backbone interact. energy: -0.267 local terms energy: -62.260308 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -82.243638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.243638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.243638 (E_RNA) where: Base-Base interactions energy: -27.582 where: short stacking energy: -24.556 Base-Backbone interact. energy: 0.490 local terms energy: -55.152198 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -81.469850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.469850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.469850 (E_RNA) where: Base-Base interactions energy: -18.094 where: short stacking energy: -11.961 Base-Backbone interact. energy: 0.377 local terms energy: -63.753303 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -89.835696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.835696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.835696 (E_RNA) where: Base-Base interactions energy: -30.458 where: short stacking energy: -25.532 Base-Backbone interact. energy: -0.121 local terms energy: -59.257042 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -5.077 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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -246.315670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.315670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.315670 (E_RNA) where: Base-Base interactions energy: -159.387 where: short stacking energy: -62.745 Base-Backbone interact. energy: -0.111 local terms energy: -86.818299 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -21.668 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -243.352212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.352212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.352212 (E_RNA) where: Base-Base interactions energy: -166.873 where: short stacking energy: -62.060 Base-Backbone interact. energy: -0.828 local terms energy: -75.651470 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -243.181639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.181639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.181639 (E_RNA) where: Base-Base interactions energy: -158.967 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.102 local terms energy: -84.112991 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -14.169 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -221.842567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.842567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.842567 (E_RNA) where: Base-Base interactions energy: -141.825 where: short stacking energy: -54.288 Base-Backbone interact. energy: -0.235 local terms energy: -79.781976 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -13.126 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -225.475519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.475519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.475519 (E_RNA) where: Base-Base interactions energy: -146.916 where: short stacking energy: -64.729 Base-Backbone interact. energy: -0.020 local terms energy: -78.538941 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -204.854323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.854323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.854323 (E_RNA) where: Base-Base interactions energy: -135.438 where: short stacking energy: -56.076 Base-Backbone interact. energy: -0.329 local terms energy: -69.087484 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -136.295760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.295760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.295760 (E_RNA) where: Base-Base interactions energy: -67.491 where: short stacking energy: -42.883 Base-Backbone interact. energy: -0.006 local terms energy: -68.798995 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -11.698 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -86.131904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.131904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.131904 (E_RNA) where: Base-Base interactions energy: -37.936 where: short stacking energy: -20.069 Base-Backbone interact. energy: 0.611 local terms energy: -48.806330 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: 1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -83.600049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.600049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.600049 (E_RNA) where: Base-Base interactions energy: -33.464 where: short stacking energy: -21.238 Base-Backbone interact. energy: -0.418 local terms energy: -49.718428 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: 3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -82.981586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.981586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.981586 (E_RNA) where: Base-Base interactions energy: -34.861 where: short stacking energy: -29.095 Base-Backbone interact. energy: 1.445 local terms energy: -49.565235 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -1.759 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -245.609280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.609280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.609280 (E_RNA) where: Base-Base interactions energy: -153.218 where: short stacking energy: -62.723 Base-Backbone interact. energy: -0.214 local terms energy: -92.177622 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -26.710 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -245.710723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.710723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.710723 (E_RNA) where: Base-Base interactions energy: -165.050 where: short stacking energy: -53.135 Base-Backbone interact. energy: -2.276 local terms energy: -78.384100 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -222.650394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.650394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.650394 (E_RNA) where: Base-Base interactions energy: -146.956 where: short stacking energy: -47.931 Base-Backbone interact. energy: -0.145 local terms energy: -75.549725 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -235.405065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.405065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.405065 (E_RNA) where: Base-Base interactions energy: -151.439 where: short stacking energy: -67.810 Base-Backbone interact. energy: 0.033 local terms energy: -83.998197 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -207.207547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.207547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.207547 (E_RNA) where: Base-Base interactions energy: -135.423 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.420 local terms energy: -71.364616 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -14.310 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: 210 Temperature: 1.150000 Total energy: -212.923290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.923290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.923290 (E_RNA) where: Base-Base interactions energy: -133.974 where: short stacking energy: -54.849 Base-Backbone interact. energy: -0.120 local terms energy: -78.829842 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -13.349 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -107.734680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.734680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.734680 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -28.724 Base-Backbone interact. energy: 1.774 local terms energy: -69.471210 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -107.745461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.745461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.745461 (E_RNA) where: Base-Base interactions energy: -49.654 where: short stacking energy: -28.644 Base-Backbone interact. energy: -0.065 local terms energy: -58.027010 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -93.465568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.465568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.465568 (E_RNA) where: Base-Base interactions energy: -24.416 where: short stacking energy: -24.416 Base-Backbone interact. energy: -0.078 local terms energy: -68.971776 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -91.509182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.509182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.509182 (E_RNA) where: Base-Base interactions energy: -35.767 where: short stacking energy: -35.767 Base-Backbone interact. energy: -1.076 local terms energy: -54.666093 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -247.610576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.610576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.610576 (E_RNA) where: Base-Base interactions energy: -152.456 where: short stacking energy: -66.082 Base-Backbone interact. energy: -0.407 local terms energy: -94.747753 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -21.179 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -231.440931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.440931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.440931 (E_RNA) where: Base-Base interactions energy: -152.535 where: short stacking energy: -72.282 Base-Backbone interact. energy: -0.025 local terms energy: -78.881425 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -18.215 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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -245.470239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.470239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.470239 (E_RNA) where: Base-Base interactions energy: -164.929 where: short stacking energy: -60.149 Base-Backbone interact. energy: -2.439 local terms energy: -78.102491 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -225.022990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.022990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.022990 (E_RNA) where: Base-Base interactions energy: -152.251 where: short stacking energy: -56.166 Base-Backbone interact. energy: 0.616 local terms energy: -73.387223 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -218.957764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.957764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.957764 (E_RNA) where: Base-Base interactions energy: -139.142 where: short stacking energy: -57.766 Base-Backbone interact. energy: 0.275 local terms energy: -80.090287 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -200.707559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.707559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.707559 (E_RNA) where: Base-Base interactions energy: -137.944 where: short stacking energy: -44.936 Base-Backbone interact. energy: -0.329 local terms energy: -62.435112 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -11.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -99.742714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.742714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.742714 (E_RNA) where: Base-Base interactions energy: -48.493 where: short stacking energy: -34.101 Base-Backbone interact. energy: 0.108 local terms energy: -51.357340 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -90.234795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.234795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.234795 (E_RNA) where: Base-Base interactions energy: -28.318 where: short stacking energy: -23.936 Base-Backbone interact. energy: -0.722 local terms energy: -61.194873 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -93.445004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.445004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.445004 (E_RNA) where: Base-Base interactions energy: -36.150 where: short stacking energy: -16.234 Base-Backbone interact. energy: -1.319 local terms energy: -55.975179 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -91.363218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.363218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.363218 (E_RNA) where: Base-Base interactions energy: -26.522 where: short stacking energy: -23.395 Base-Backbone interact. energy: 1.860 local terms energy: -66.701729 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -246.478476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.478476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.478476 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -67.243 Base-Backbone interact. energy: -0.103 local terms energy: -90.652143 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -23.810 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: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -232.212450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.212450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.212450 (E_RNA) where: Base-Base interactions energy: -153.611 where: short stacking energy: -59.259 Base-Backbone interact. energy: 0.714 local terms energy: -79.315219 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -230.192154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.192154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.192154 (E_RNA) where: Base-Base interactions energy: -145.556 where: short stacking energy: -57.354 Base-Backbone interact. energy: -0.123 local terms energy: -84.513966 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -17.510 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -242.146587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.146587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.146587 (E_RNA) where: Base-Base interactions energy: -168.697 where: short stacking energy: -59.565 Base-Backbone interact. energy: -2.299 local terms energy: -71.151389 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -217.246942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.246942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.246942 (E_RNA) where: Base-Base interactions energy: -141.624 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.955 local terms energy: -74.668018 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -200.670054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.670054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.670054 (E_RNA) where: Base-Base interactions energy: -124.138 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.119 local terms energy: -76.412649 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -15.035 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -93.616048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.616048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.616048 (E_RNA) where: Base-Base interactions energy: -37.635 where: short stacking energy: -13.387 Base-Backbone interact. energy: -0.730 local terms energy: -55.250921 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -102.987456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.987456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.987456 (E_RNA) where: Base-Base interactions energy: -45.924 where: short stacking energy: -37.526 Base-Backbone interact. energy: -1.534 local terms energy: -55.529347 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -92.526194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.526194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.526194 (E_RNA) where: Base-Base interactions energy: -32.659 where: short stacking energy: -32.659 Base-Backbone interact. energy: -0.097 local terms energy: -59.770602 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -84.231478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.231478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.231478 (E_RNA) where: Base-Base interactions energy: -25.788 where: short stacking energy: -25.788 Base-Backbone interact. energy: -0.373 local terms energy: -58.070429 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -258.027226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.027226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.027226 (E_RNA) where: Base-Base interactions energy: -164.557 where: short stacking energy: -67.799 Base-Backbone interact. energy: 0.041 local terms energy: -93.511615 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -25.299 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: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -233.228371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.228371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.228371 (E_RNA) where: Base-Base interactions energy: -157.616 where: short stacking energy: -54.231 Base-Backbone interact. energy: -0.588 local terms energy: -75.024569 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -224.016859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.016859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.016859 (E_RNA) where: Base-Base interactions energy: -149.328 where: short stacking energy: -58.486 Base-Backbone interact. energy: -0.145 local terms energy: -74.544081 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -230.056852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.056852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.056852 (E_RNA) where: Base-Base interactions energy: -156.994 where: short stacking energy: -58.088 Base-Backbone interact. energy: -0.154 local terms energy: -72.907964 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -228.451650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.451650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.451650 (E_RNA) where: Base-Base interactions energy: -153.063 where: short stacking energy: -53.491 Base-Backbone interact. energy: -1.578 local terms energy: -73.810194 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -18.957 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: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -205.863598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.863598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.863598 (E_RNA) where: Base-Base interactions energy: -129.726 where: short stacking energy: -52.349 Base-Backbone interact. energy: -0.103 local terms energy: -76.034096 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -101.948977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.948977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.948977 (E_RNA) where: Base-Base interactions energy: -41.094 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.174 local terms energy: -60.680820 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -125.939085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.939085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.939085 (E_RNA) where: Base-Base interactions energy: -57.134 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.167 local terms energy: -68.637844 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -88.200957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.200957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.200957 (E_RNA) where: Base-Base interactions energy: -29.786 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.178 local terms energy: -58.236488 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -82.195759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.195759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.195759 (E_RNA) where: Base-Base interactions energy: -30.317 where: short stacking energy: -19.132 Base-Backbone interact. energy: -1.517 local terms energy: -50.360885 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -243.452165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.452165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.452165 (E_RNA) where: Base-Base interactions energy: -167.357 where: short stacking energy: -57.356 Base-Backbone interact. energy: -1.128 local terms energy: -74.967032 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -243.293140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.293140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.293140 (E_RNA) where: Base-Base interactions energy: -162.295 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.004 local terms energy: -80.993628 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -226.191075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.191075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.191075 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -52.363 Base-Backbone interact. energy: -1.990 local terms energy: -73.956790 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -16.515 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -229.481329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.481329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.481329 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -65.938 Base-Backbone interact. energy: -0.802 local terms energy: -76.376601 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -209.021804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.021804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.021804 (E_RNA) where: Base-Base interactions energy: -135.547 where: short stacking energy: -62.252 Base-Backbone interact. energy: -0.063 local terms energy: -73.412021 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -14.062 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -210.401782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.401782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.401782 (E_RNA) where: Base-Base interactions energy: -130.965 where: short stacking energy: -48.631 Base-Backbone interact. energy: -0.856 local terms energy: -78.581190 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -145.761810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.761810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.761810 (E_RNA) where: Base-Base interactions energy: -83.978 where: short stacking energy: -46.754 Base-Backbone interact. energy: -0.231 local terms energy: -61.552770 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: 0.754 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -155.810152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.810152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.810152 (E_RNA) where: Base-Base interactions energy: -82.493 where: short stacking energy: -41.153 Base-Backbone interact. energy: -0.918 local terms energy: -72.398821 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -90.245263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.245263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.245263 (E_RNA) where: Base-Base interactions energy: -32.478 where: short stacking energy: -30.666 Base-Backbone interact. energy: -0.149 local terms energy: -57.618187 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -96.578423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.578423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.578423 (E_RNA) where: Base-Base interactions energy: -31.525 where: short stacking energy: -31.525 Base-Backbone interact. energy: -0.009 local terms energy: -65.044171 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -236.071902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.071902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.071902 (E_RNA) where: Base-Base interactions energy: -148.258 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.826 local terms energy: -86.988491 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -246.555078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.555078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.555078 (E_RNA) where: Base-Base interactions energy: -160.196 where: short stacking energy: -71.173 Base-Backbone interact. energy: -0.171 local terms energy: -86.188595 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -228.477691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.477691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.477691 (E_RNA) where: Base-Base interactions energy: -151.886 where: short stacking energy: -61.632 Base-Backbone interact. energy: -0.557 local terms energy: -76.034013 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -14.987 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -236.804918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.804918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.804918 (E_RNA) where: Base-Base interactions energy: -163.907 where: short stacking energy: -57.703 Base-Backbone interact. energy: 0.119 local terms energy: -73.017794 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -14.002 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: 215 Temperature: 1.100000 Total energy: -212.582086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.582086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.582086 (E_RNA) where: Base-Base interactions energy: -147.259 where: short stacking energy: -62.196 Base-Backbone interact. energy: -0.156 local terms energy: -65.167416 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -212.047857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.047857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.047857 (E_RNA) where: Base-Base interactions energy: -137.652 where: short stacking energy: -48.629 Base-Backbone interact. energy: -0.146 local terms energy: -74.249010 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -111.353536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.353536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.353536 (E_RNA) where: Base-Base interactions energy: -47.029 where: short stacking energy: -28.127 Base-Backbone interact. energy: 0.487 local terms energy: -64.810771 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -151.417116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.417116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.417116 (E_RNA) where: Base-Base interactions energy: -87.514 where: short stacking energy: -44.003 Base-Backbone interact. energy: -0.086 local terms energy: -63.817712 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -10.080 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -82.431187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.431187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.431187 (E_RNA) where: Base-Base interactions energy: -26.887 where: short stacking energy: -20.728 Base-Backbone interact. energy: -0.665 local terms energy: -54.879293 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -9.825 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -89.600494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.600494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.600494 (E_RNA) where: Base-Base interactions energy: -27.709 where: short stacking energy: -22.059 Base-Backbone interact. energy: -0.120 local terms energy: -61.770553 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -247.569742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.569742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.569742 (E_RNA) where: Base-Base interactions energy: -155.247 where: short stacking energy: -61.860 Base-Backbone interact. energy: -0.593 local terms energy: -91.730248 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -233.413836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.413836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.413836 (E_RNA) where: Base-Base interactions energy: -148.332 where: short stacking energy: -60.862 Base-Backbone interact. energy: -1.141 local terms energy: -83.940639 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -231.672900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.672900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.672900 (E_RNA) where: Base-Base interactions energy: -155.700 where: short stacking energy: -62.690 Base-Backbone interact. energy: -0.144 local terms energy: -75.829219 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -10.970 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -227.569421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.569421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.569421 (E_RNA) where: Base-Base interactions energy: -144.882 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.282 local terms energy: -82.405743 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -214.697686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.697686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.697686 (E_RNA) where: Base-Base interactions energy: -137.806 where: short stacking energy: -60.686 Base-Backbone interact. energy: 0.181 local terms energy: -77.072793 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -219.459190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.459190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.459190 (E_RNA) where: Base-Base interactions energy: -146.156 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.059 local terms energy: -73.244429 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -164.078482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.078482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.078482 (E_RNA) where: Base-Base interactions energy: -107.893 where: short stacking energy: -30.648 Base-Backbone interact. energy: -0.266 local terms energy: -55.919854 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -3.925 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -97.702498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.702498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.702498 (E_RNA) where: Base-Base interactions energy: -36.660 where: short stacking energy: -27.399 Base-Backbone interact. energy: -0.018 local terms energy: -61.024980 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -14.911 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -84.888566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.888566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.888566 (E_RNA) where: Base-Base interactions energy: -25.538 where: short stacking energy: -22.042 Base-Backbone interact. energy: -0.065 local terms energy: -59.286101 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -1.691 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -84.664513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.664513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.664513 (E_RNA) where: Base-Base interactions energy: -24.815 where: short stacking energy: -20.318 Base-Backbone interact. energy: -0.222 local terms energy: -59.627600 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -249.338660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.338660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.338660 (E_RNA) where: Base-Base interactions energy: -160.088 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.107 local terms energy: -89.143513 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -26.315 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -231.616921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.616921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.616921 (E_RNA) where: Base-Base interactions energy: -159.207 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.299 local terms energy: -72.111305 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -241.596402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.596402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.596402 (E_RNA) where: Base-Base interactions energy: -162.672 where: short stacking energy: -71.034 Base-Backbone interact. energy: -0.214 local terms energy: -78.710553 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -23.189 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -220.783108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.783108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.783108 (E_RNA) where: Base-Base interactions energy: -144.615 where: short stacking energy: -58.739 Base-Backbone interact. energy: 2.458 local terms energy: -78.625414 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -17.934 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: 217 Temperature: 1.100000 Total energy: -226.285580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.285580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.285580 (E_RNA) where: Base-Base interactions energy: -146.725 where: short stacking energy: -61.788 Base-Backbone interact. energy: -0.051 local terms energy: -79.509226 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -17.093 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: 217 Temperature: 1.150000 Total energy: -210.760103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.760103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.760103 (E_RNA) where: Base-Base interactions energy: -129.631 where: short stacking energy: -51.884 Base-Backbone interact. energy: -0.696 local terms energy: -80.433153 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -158.504907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.504907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.504907 (E_RNA) where: Base-Base interactions energy: -83.122 where: short stacking energy: -43.967 Base-Backbone interact. energy: -0.410 local terms energy: -74.972531 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -11.954 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -89.443847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.443847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.443847 (E_RNA) where: Base-Base interactions energy: -36.005 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.036 local terms energy: -53.402615 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -91.576475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.576475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.576475 (E_RNA) where: Base-Base interactions energy: -39.784 where: short stacking energy: -31.363 Base-Backbone interact. energy: -0.122 local terms energy: -51.671003 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -83.650815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.650815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.650815 (E_RNA) where: Base-Base interactions energy: -33.350 where: short stacking energy: -16.874 Base-Backbone interact. energy: -1.090 local terms energy: -49.211522 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: 4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -247.709322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.709322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.709322 (E_RNA) where: Base-Base interactions energy: -157.935 where: short stacking energy: -65.535 Base-Backbone interact. energy: -0.015 local terms energy: -89.760183 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -231.400927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.400927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.400927 (E_RNA) where: Base-Base interactions energy: -148.453 where: short stacking energy: -70.956 Base-Backbone interact. energy: -1.040 local terms energy: -81.908003 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -238.838413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.838413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.838413 (E_RNA) where: Base-Base interactions energy: -155.311 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.286 local terms energy: -83.241585 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -227.429019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.429019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.429019 (E_RNA) where: Base-Base interactions energy: -143.922 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.051 local terms energy: -83.456108 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -218.403452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.403452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.403452 (E_RNA) where: Base-Base interactions energy: -145.649 where: short stacking energy: -63.077 Base-Backbone interact. energy: 0.739 local terms energy: -73.493896 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -20.508 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -206.396340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.396340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.396340 (E_RNA) where: Base-Base interactions energy: -127.369 where: short stacking energy: -50.931 Base-Backbone interact. energy: -0.632 local terms energy: -78.395659 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -10.426 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -157.203455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.203455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.203455 (E_RNA) where: Base-Base interactions energy: -90.555 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.072 local terms energy: -66.576238 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -96.936853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.936853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.936853 (E_RNA) where: Base-Base interactions energy: -42.574 where: short stacking energy: -20.631 Base-Backbone interact. energy: -1.665 local terms energy: -52.697930 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: 3.110 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -82.844540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.844540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.844540 (E_RNA) where: Base-Base interactions energy: -28.065 where: short stacking energy: -28.065 Base-Backbone interact. energy: 1.906 local terms energy: -56.685716 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -87.691689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.691689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.691689 (E_RNA) where: Base-Base interactions energy: -28.599 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.178 local terms energy: -58.913886 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -9.213 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -253.125675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.125675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.125675 (E_RNA) where: Base-Base interactions energy: -159.820 where: short stacking energy: -73.094 Base-Backbone interact. energy: -0.072 local terms energy: -93.233733 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -257.902476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.902476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.902476 (E_RNA) where: Base-Base interactions energy: -168.853 where: short stacking energy: -68.509 Base-Backbone interact. energy: -2.953 local terms energy: -86.096055 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -224.619981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.619981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.619981 (E_RNA) where: Base-Base interactions energy: -150.677 where: short stacking energy: -57.518 Base-Backbone interact. energy: -0.167 local terms energy: -73.776009 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -221.847227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.847227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.847227 (E_RNA) where: Base-Base interactions energy: -143.623 where: short stacking energy: -64.223 Base-Backbone interact. energy: -0.542 local terms energy: -77.682470 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -220.154949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.154949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.154949 (E_RNA) where: Base-Base interactions energy: -144.324 where: short stacking energy: -53.400 Base-Backbone interact. energy: -0.016 local terms energy: -75.814384 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -13.468 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -162.432595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.432595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.432595 (E_RNA) where: Base-Base interactions energy: -91.991 where: short stacking energy: -48.842 Base-Backbone interact. energy: -0.056 local terms energy: -70.385182 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -7.829 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -210.759085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.759085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.759085 (E_RNA) where: Base-Base interactions energy: -140.214 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.001 local terms energy: -70.544026 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -8.420 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -97.348332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.348332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.348332 (E_RNA) where: Base-Base interactions energy: -33.872 where: short stacking energy: -24.098 Base-Backbone interact. energy: -0.517 local terms energy: -62.959209 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -112.625781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.625781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.625781 (E_RNA) where: Base-Base interactions energy: -57.575 where: short stacking energy: -31.156 Base-Backbone interact. energy: 1.624 local terms energy: -56.675652 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -89.038262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.038262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.038262 (E_RNA) where: Base-Base interactions energy: -27.219 where: short stacking energy: -24.359 Base-Backbone interact. energy: -1.850 local terms energy: -59.968748 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -262.519564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.519564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.519564 (E_RNA) where: Base-Base interactions energy: -176.144 where: short stacking energy: -70.648 Base-Backbone interact. energy: -0.132 local terms energy: -86.243189 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -239.934406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.934406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.934406 (E_RNA) where: Base-Base interactions energy: -162.734 where: short stacking energy: -64.142 Base-Backbone interact. energy: -0.387 local terms energy: -76.813318 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -16.889 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: 220 Temperature: 1.000000 Total energy: -227.461405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.461405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.461405 (E_RNA) where: Base-Base interactions energy: -154.145 where: short stacking energy: -54.483 Base-Backbone interact. energy: 0.309 local terms energy: -73.624470 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -15.200 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -219.157040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.157040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.157040 (E_RNA) where: Base-Base interactions energy: -134.084 where: short stacking energy: -53.273 Base-Backbone interact. energy: -0.061 local terms energy: -85.011993 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -205.739985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.739985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.739985 (E_RNA) where: Base-Base interactions energy: -135.130 where: short stacking energy: -58.397 Base-Backbone interact. energy: -0.051 local terms energy: -70.558804 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -15.996 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -173.569159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.569159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.569159 (E_RNA) where: Base-Base interactions energy: -101.948 where: short stacking energy: -45.673 Base-Backbone interact. energy: -1.705 local terms energy: -69.916843 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -205.319159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.319159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.319159 (E_RNA) where: Base-Base interactions energy: -134.677 where: short stacking energy: -53.453 Base-Backbone interact. energy: 0.405 local terms energy: -71.047319 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -92.774211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.774211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.774211 (E_RNA) where: Base-Base interactions energy: -37.682 where: short stacking energy: -36.890 Base-Backbone interact. energy: -0.586 local terms energy: -54.506404 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -98.783100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.783100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.783100 (E_RNA) where: Base-Base interactions energy: -38.685 where: short stacking energy: -31.461 Base-Backbone interact. energy: 0.207 local terms energy: -60.305392 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -84.168923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.168923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.168923 (E_RNA) where: Base-Base interactions energy: -35.352 where: short stacking energy: -21.956 Base-Backbone interact. energy: -0.104 local terms energy: -48.712784 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: 3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -259.664627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.664627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.664627 (E_RNA) where: Base-Base interactions energy: -171.223 where: short stacking energy: -66.010 Base-Backbone interact. energy: -0.246 local terms energy: -88.195360 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -237.374578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.374578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.374578 (E_RNA) where: Base-Base interactions energy: -156.915 where: short stacking energy: -69.098 Base-Backbone interact. energy: 0.071 local terms energy: -80.530682 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -225.505349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.505349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.505349 (E_RNA) where: Base-Base interactions energy: -143.147 where: short stacking energy: -60.924 Base-Backbone interact. energy: -0.192 local terms energy: -82.166146 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -216.950489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.950489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.950489 (E_RNA) where: Base-Base interactions energy: -138.241 where: short stacking energy: -43.891 Base-Backbone interact. energy: 0.576 local terms energy: -79.285955 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -12.391 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -217.942124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.942124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.942124 (E_RNA) where: Base-Base interactions energy: -141.620 where: short stacking energy: -58.819 Base-Backbone interact. energy: -0.591 local terms energy: -75.731560 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -205.802808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.802808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.802808 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -55.501 Base-Backbone interact. energy: -0.162 local terms energy: -64.137785 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -5.815 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -164.124168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.124168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.124168 (E_RNA) where: Base-Base interactions energy: -91.004 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.110 local terms energy: -73.009852 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -14.241 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -103.211383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.211383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.211383 (E_RNA) where: Base-Base interactions energy: -33.689 where: short stacking energy: -29.089 Base-Backbone interact. energy: -0.068 local terms energy: -69.453998 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -83.287461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.287461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.287461 (E_RNA) where: Base-Base interactions energy: -31.630 where: short stacking energy: -21.861 Base-Backbone interact. energy: 0.349 local terms energy: -52.006294 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: 3.673 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -96.176131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.176131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.176131 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -31.380 Base-Backbone interact. energy: -0.344 local terms energy: -56.452946 where: bonds (distance) C4'-P energy: -6.740 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -262.406907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.406907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.406907 (E_RNA) where: Base-Base interactions energy: -178.434 where: short stacking energy: -65.477 Base-Backbone interact. energy: -1.028 local terms energy: -82.944621 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -19.623 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: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -235.283497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.283497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.283497 (E_RNA) where: Base-Base interactions energy: -153.889 where: short stacking energy: -69.989 Base-Backbone interact. energy: -0.780 local terms energy: -80.614989 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -20.027 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -220.971946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.971946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.971946 (E_RNA) where: Base-Base interactions energy: -141.715 where: short stacking energy: -55.694 Base-Backbone interact. energy: -0.227 local terms energy: -79.030225 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -213.989935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.989935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.989935 (E_RNA) where: Base-Base interactions energy: -141.448 where: short stacking energy: -58.395 Base-Backbone interact. energy: -0.135 local terms energy: -72.406931 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -17.164 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: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -201.351113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.351113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.351113 (E_RNA) where: Base-Base interactions energy: -124.212 where: short stacking energy: -50.733 Base-Backbone interact. energy: -0.198 local terms energy: -76.940524 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -200.568642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.568642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.568642 (E_RNA) where: Base-Base interactions energy: -128.645 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.674 local terms energy: -71.249019 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -11.461 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -146.604876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.604876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.604876 (E_RNA) where: Base-Base interactions energy: -80.322 where: short stacking energy: -41.387 Base-Backbone interact. energy: 0.173 local terms energy: -66.456117 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -100.155537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.155537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.155537 (E_RNA) where: Base-Base interactions energy: -55.362 where: short stacking energy: -25.333 Base-Backbone interact. energy: -0.293 local terms energy: -44.501359 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -94.532151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.532151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.532151 (E_RNA) where: Base-Base interactions energy: -42.263 where: short stacking energy: -31.282 Base-Backbone interact. energy: -0.106 local terms energy: -52.163332 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -74.340477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.340477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.340477 (E_RNA) where: Base-Base interactions energy: -24.916 where: short stacking energy: -16.438 Base-Backbone interact. energy: -0.327 local terms energy: -49.097220 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -252.485278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.485278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.485278 (E_RNA) where: Base-Base interactions energy: -171.809 where: short stacking energy: -64.528 Base-Backbone interact. energy: -0.188 local terms energy: -80.488602 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -17.509 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -226.839908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.839908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.839908 (E_RNA) where: Base-Base interactions energy: -142.108 where: short stacking energy: -60.013 Base-Backbone interact. energy: -0.075 local terms energy: -84.657314 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -17.917 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -233.906904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.906904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.906904 (E_RNA) where: Base-Base interactions energy: -153.657 where: short stacking energy: -65.227 Base-Backbone interact. energy: -0.626 local terms energy: -79.624273 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -16.959 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -211.194914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.194914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.194914 (E_RNA) where: Base-Base interactions energy: -134.729 where: short stacking energy: -60.679 Base-Backbone interact. energy: -0.280 local terms energy: -76.186029 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -187.991747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.991747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.991747 (E_RNA) where: Base-Base interactions energy: -123.375 where: short stacking energy: -49.373 Base-Backbone interact. energy: -0.520 local terms energy: -64.097178 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -207.061817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.061817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.061817 (E_RNA) where: Base-Base interactions energy: -132.966 where: short stacking energy: -52.645 Base-Backbone interact. energy: -0.081 local terms energy: -74.015078 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -159.193264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.193264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.193264 (E_RNA) where: Base-Base interactions energy: -84.364 where: short stacking energy: -40.957 Base-Backbone interact. energy: -0.262 local terms energy: -74.567078 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -103.622204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.622204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.622204 (E_RNA) where: Base-Base interactions energy: -42.015 where: short stacking energy: -27.267 Base-Backbone interact. energy: -0.972 local terms energy: -60.635000 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: 1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -81.661884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.661884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.661884 (E_RNA) where: Base-Base interactions energy: -35.414 where: short stacking energy: -31.723 Base-Backbone interact. energy: -0.544 local terms energy: -45.703453 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -82.022093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.022093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.022093 (E_RNA) where: Base-Base interactions energy: -24.448 where: short stacking energy: -20.400 Base-Backbone interact. energy: -0.720 local terms energy: -56.854585 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -8.318 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -255.045878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.045878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.045878 (E_RNA) where: Base-Base interactions energy: -164.331 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.328 local terms energy: -90.385943 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -225.249269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.249269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.249269 (E_RNA) where: Base-Base interactions energy: -143.258 where: short stacking energy: -59.569 Base-Backbone interact. energy: -0.924 local terms energy: -81.067173 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -237.849468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.849468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.849468 (E_RNA) where: Base-Base interactions energy: -152.457 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.083 local terms energy: -85.310173 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -23.521 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -219.083568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.083568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.083568 (E_RNA) where: Base-Base interactions energy: -138.704 where: short stacking energy: -59.562 Base-Backbone interact. energy: -0.082 local terms energy: -80.297806 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -17.113 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -204.406553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.406553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.406553 (E_RNA) where: Base-Base interactions energy: -132.193 where: short stacking energy: -48.285 Base-Backbone interact. energy: -0.468 local terms energy: -71.746256 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -13.928 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -202.539966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.539966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.539966 (E_RNA) where: Base-Base interactions energy: -137.590 where: short stacking energy: -48.891 Base-Backbone interact. energy: 0.439 local terms energy: -65.388536 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -97.756360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.756360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.756360 (E_RNA) where: Base-Base interactions energy: -41.625 where: short stacking energy: -23.022 Base-Backbone interact. energy: -0.802 local terms energy: -55.328523 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -4.843 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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -138.143181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.143181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.143181 (E_RNA) where: Base-Base interactions energy: -78.997 where: short stacking energy: -33.091 Base-Backbone interact. energy: -0.514 local terms energy: -58.632657 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -84.108335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.108335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.108335 (E_RNA) where: Base-Base interactions energy: -25.198 where: short stacking energy: -22.523 Base-Backbone interact. energy: -0.383 local terms energy: -58.527527 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: 2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -98.670955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.670955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.670955 (E_RNA) where: Base-Base interactions energy: -38.229 where: short stacking energy: -38.229 Base-Backbone interact. energy: -0.027 local terms energy: -60.414978 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -5.363 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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -257.562842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.562842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.562842 (E_RNA) where: Base-Base interactions energy: -164.468 where: short stacking energy: -65.437 Base-Backbone interact. energy: -3.580 local terms energy: -89.514499 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -229.537737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.537737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.537737 (E_RNA) where: Base-Base interactions energy: -150.675 where: short stacking energy: -59.463 Base-Backbone interact. energy: -0.041 local terms energy: -78.821660 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -227.522637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.522637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.522637 (E_RNA) where: Base-Base interactions energy: -145.111 where: short stacking energy: -63.418 Base-Backbone interact. energy: -0.830 local terms energy: -81.581348 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -232.173957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.173957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.173957 (E_RNA) where: Base-Base interactions energy: -158.946 where: short stacking energy: -65.325 Base-Backbone interact. energy: -0.924 local terms energy: -72.304797 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -200.899081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.899081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.899081 (E_RNA) where: Base-Base interactions energy: -130.043 where: short stacking energy: -54.378 Base-Backbone interact. energy: -0.409 local terms energy: -70.446410 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -13.869 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -210.293890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.293890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.293890 (E_RNA) where: Base-Base interactions energy: -136.322 where: short stacking energy: -51.934 Base-Backbone interact. energy: -0.306 local terms energy: -73.665017 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -15.326 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -103.887159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.887159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.887159 (E_RNA) where: Base-Base interactions energy: -43.651 where: short stacking energy: -29.583 Base-Backbone interact. energy: 0.754 local terms energy: -60.990163 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -86.105665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.105665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.105665 (E_RNA) where: Base-Base interactions energy: -24.171 where: short stacking energy: -21.021 Base-Backbone interact. energy: -0.167 local terms energy: -61.767559 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -107.082256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.082256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.082256 (E_RNA) where: Base-Base interactions energy: -36.758 where: short stacking energy: -33.049 Base-Backbone interact. energy: -0.201 local terms energy: -70.123369 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -83.154527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.154527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.154527 (E_RNA) where: Base-Base interactions energy: -30.980 where: short stacking energy: -19.325 Base-Backbone interact. energy: -0.571 local terms energy: -51.603737 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: 2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -240.732255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.732255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.732255 (E_RNA) where: Base-Base interactions energy: -157.861 where: short stacking energy: -59.624 Base-Backbone interact. energy: 0.305 local terms energy: -83.175646 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -218.812126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.812126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.812126 (E_RNA) where: Base-Base interactions energy: -139.815 where: short stacking energy: -50.535 Base-Backbone interact. energy: -0.608 local terms energy: -78.389305 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -223.949841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.949841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.949841 (E_RNA) where: Base-Base interactions energy: -144.834 where: short stacking energy: -57.759 Base-Backbone interact. energy: -0.016 local terms energy: -79.099450 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -230.594379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.594379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.594379 (E_RNA) where: Base-Base interactions energy: -151.316 where: short stacking energy: -56.252 Base-Backbone interact. energy: -0.099 local terms energy: -79.179612 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -215.627845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.627845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.627845 (E_RNA) where: Base-Base interactions energy: -141.642 where: short stacking energy: -60.235 Base-Backbone interact. energy: -0.055 local terms energy: -73.930652 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -207.705084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.705084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.705084 (E_RNA) where: Base-Base interactions energy: -133.064 where: short stacking energy: -53.855 Base-Backbone interact. energy: -0.139 local terms energy: -74.502889 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -98.063832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.063832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.063832 (E_RNA) where: Base-Base interactions energy: -32.004 where: short stacking energy: -29.000 Base-Backbone interact. energy: -0.422 local terms energy: -65.637857 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -92.758638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.758638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.758638 (E_RNA) where: Base-Base interactions energy: -42.966 where: short stacking energy: -21.374 Base-Backbone interact. energy: -0.289 local terms energy: -49.503297 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: 10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -84.544888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.544888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.544888 (E_RNA) where: Base-Base interactions energy: -25.032 where: short stacking energy: -21.187 Base-Backbone interact. energy: -0.248 local terms energy: -59.264817 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -106.694833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.694833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.694833 (E_RNA) where: Base-Base interactions energy: -54.260 where: short stacking energy: -18.186 Base-Backbone interact. energy: 0.177 local terms energy: -52.611909 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -8.787 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: 227 Temperature: 0.900000 Total energy: -230.838034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.838034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.838034 (E_RNA) where: Base-Base interactions energy: -157.203 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.041 local terms energy: -73.594036 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -244.869416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.869416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.869416 (E_RNA) where: Base-Base interactions energy: -163.969 where: short stacking energy: -62.364 Base-Backbone interact. energy: -0.304 local terms energy: -80.596624 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -19.679 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -223.597494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.597494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.597494 (E_RNA) where: Base-Base interactions energy: -149.494 where: short stacking energy: -53.851 Base-Backbone interact. energy: -0.074 local terms energy: -74.029227 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -11.333 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -224.214368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.214368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.214368 (E_RNA) where: Base-Base interactions energy: -145.482 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.024 local terms energy: -78.708123 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -13.364 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -202.928915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.928915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.928915 (E_RNA) where: Base-Base interactions energy: -131.076 where: short stacking energy: -55.345 Base-Backbone interact. energy: -0.071 local terms energy: -71.781317 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -201.819747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.819747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.819747 (E_RNA) where: Base-Base interactions energy: -124.678 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.039 local terms energy: -77.102754 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -11.493 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -95.707759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.707759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.707759 (E_RNA) where: Base-Base interactions energy: -39.721 where: short stacking energy: -23.936 Base-Backbone interact. energy: -0.206 local terms energy: -55.780919 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -88.109761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.109761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.109761 (E_RNA) where: Base-Base interactions energy: -31.351 where: short stacking energy: -31.804 Base-Backbone interact. energy: -0.318 local terms energy: -56.440788 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -85.455007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.455007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.455007 (E_RNA) where: Base-Base interactions energy: -28.258 where: short stacking energy: -23.791 Base-Backbone interact. energy: 1.966 local terms energy: -59.162884 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -88.160044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.160044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.160044 (E_RNA) where: Base-Base interactions energy: -27.228 where: short stacking energy: -17.162 Base-Backbone interact. energy: 0.321 local terms energy: -61.252867 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -3.291 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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -241.857645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.857645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.857645 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -69.336 Base-Backbone interact. energy: -0.259 local terms energy: -84.103310 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -219.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.439049 (E_RNA) where: Base-Base interactions energy: -144.241 where: short stacking energy: -53.031 Base-Backbone interact. energy: -0.010 local terms energy: -75.188054 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -232.537783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.537783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.537783 (E_RNA) where: Base-Base interactions energy: -154.552 where: short stacking energy: -54.626 Base-Backbone interact. energy: -0.087 local terms energy: -77.899030 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -13.646 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -211.940185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.940185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.940185 (E_RNA) where: Base-Base interactions energy: -141.705 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.438 local terms energy: -69.796687 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -223.240566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.240566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.240566 (E_RNA) where: Base-Base interactions energy: -137.820 where: short stacking energy: -57.380 Base-Backbone interact. energy: 0.108 local terms energy: -85.528898 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -209.691929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.691929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.691929 (E_RNA) where: Base-Base interactions energy: -133.078 where: short stacking energy: -50.736 Base-Backbone interact. energy: -0.162 local terms energy: -76.452274 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -119.510698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.510698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.510698 (E_RNA) where: Base-Base interactions energy: -43.929 where: short stacking energy: -43.221 Base-Backbone interact. energy: -0.101 local terms energy: -75.480255 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -91.020810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.020810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.020810 (E_RNA) where: Base-Base interactions energy: -34.375 where: short stacking energy: -33.594 Base-Backbone interact. energy: -0.166 local terms energy: -56.479569 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -93.916050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.916050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.916050 (E_RNA) where: Base-Base interactions energy: -49.202 where: short stacking energy: -16.236 Base-Backbone interact. energy: -0.864 local terms energy: -43.850092 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: 8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -92.722363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.722363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.722363 (E_RNA) where: Base-Base interactions energy: -51.615 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.239 local terms energy: -40.868611 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -11.399 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -6.179 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: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -243.587758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.587758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.587758 (E_RNA) where: Base-Base interactions energy: -154.262 where: short stacking energy: -61.607 Base-Backbone interact. energy: -0.588 local terms energy: -88.737368 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -226.173563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.173563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.173563 (E_RNA) where: Base-Base interactions energy: -148.631 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.421 local terms energy: -77.121397 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -215.950598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.950598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.950598 (E_RNA) where: Base-Base interactions energy: -138.714 where: short stacking energy: -50.725 Base-Backbone interact. energy: -0.150 local terms energy: -77.086803 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -13.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -233.000209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000209 (E_RNA) where: Base-Base interactions energy: -150.414 where: short stacking energy: -67.583 Base-Backbone interact. energy: -0.379 local terms energy: -82.207111 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -21.334 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -202.157019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.157019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.157019 (E_RNA) where: Base-Base interactions energy: -129.590 where: short stacking energy: -42.933 Base-Backbone interact. energy: -0.345 local terms energy: -72.222146 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -202.378888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.378888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.378888 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -53.853 Base-Backbone interact. energy: 0.282 local terms energy: -65.389375 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -97.738926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.738926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.738926 (E_RNA) where: Base-Base interactions energy: -37.051 where: short stacking energy: -36.336 Base-Backbone interact. energy: -0.205 local terms energy: -60.483596 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -97.868965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.868965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.868965 (E_RNA) where: Base-Base interactions energy: -37.221 where: short stacking energy: -26.394 Base-Backbone interact. energy: 2.099 local terms energy: -62.746731 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -83.137189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.137189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.137189 (E_RNA) where: Base-Base interactions energy: -28.874 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.124 local terms energy: -54.138327 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -85.763512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.763512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.763512 (E_RNA) where: Base-Base interactions energy: -34.685 where: short stacking energy: -18.706 Base-Backbone interact. energy: -0.063 local terms energy: -51.016025 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -7.080 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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -243.172242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.172242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.172242 (E_RNA) where: Base-Base interactions energy: -156.988 where: short stacking energy: -72.150 Base-Backbone interact. energy: -0.125 local terms energy: -86.059602 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -25.056 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -231.662699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.662699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.662699 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -60.711 Base-Backbone interact. energy: -0.499 local terms energy: -79.610538 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -230.021992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.021992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.021992 (E_RNA) where: Base-Base interactions energy: -153.515 where: short stacking energy: -53.758 Base-Backbone interact. energy: -0.033 local terms energy: -76.473793 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -12.605 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -207.375031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.375031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.375031 (E_RNA) where: Base-Base interactions energy: -134.621 where: short stacking energy: -45.620 Base-Backbone interact. energy: 0.072 local terms energy: -72.826857 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -219.168200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.168200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.168200 (E_RNA) where: Base-Base interactions energy: -140.807 where: short stacking energy: -60.867 Base-Backbone interact. energy: -0.009 local terms energy: -78.352074 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -210.210411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.210411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.210411 (E_RNA) where: Base-Base interactions energy: -132.740 where: short stacking energy: -45.358 Base-Backbone interact. energy: -0.175 local terms energy: -77.295287 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -97.205459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.205459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.205459 (E_RNA) where: Base-Base interactions energy: -36.474 where: short stacking energy: -26.638 Base-Backbone interact. energy: -0.515 local terms energy: -60.216516 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -101.625989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.625989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.625989 (E_RNA) where: Base-Base interactions energy: -46.674 where: short stacking energy: -34.896 Base-Backbone interact. energy: -0.096 local terms energy: -54.856824 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -88.194860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.194860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.194860 (E_RNA) where: Base-Base interactions energy: -23.514 where: short stacking energy: -13.155 Base-Backbone interact. energy: -0.362 local terms energy: -64.318688 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -83.772037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.772037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.772037 (E_RNA) where: Base-Base interactions energy: -30.655 where: short stacking energy: -20.191 Base-Backbone interact. energy: -0.286 local terms energy: -52.830716 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: 0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -245.277379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.277379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.277379 (E_RNA) where: Base-Base interactions energy: -154.648 where: short stacking energy: -68.583 Base-Backbone interact. energy: 0.062 local terms energy: -90.691368 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -231.974412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.974412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.974412 (E_RNA) where: Base-Base interactions energy: -160.611 where: short stacking energy: -65.526 Base-Backbone interact. energy: -0.600 local terms energy: -70.763432 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -14.269 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -220.804151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.804151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.804151 (E_RNA) where: Base-Base interactions energy: -139.070 where: short stacking energy: -56.172 Base-Backbone interact. energy: -1.081 local terms energy: -80.653299 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -11.538 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -218.699902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.699902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.699902 (E_RNA) where: Base-Base interactions energy: -140.803 where: short stacking energy: -52.348 Base-Backbone interact. energy: -0.043 local terms energy: -77.854152 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -223.619767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.619767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.619767 (E_RNA) where: Base-Base interactions energy: -149.277 where: short stacking energy: -62.275 Base-Backbone interact. energy: -0.971 local terms energy: -73.372113 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -16.178 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: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -204.306095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.306095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.306095 (E_RNA) where: Base-Base interactions energy: -132.326 where: short stacking energy: -50.644 Base-Backbone interact. energy: -0.091 local terms energy: -71.888849 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -106.220994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.220994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.220994 (E_RNA) where: Base-Base interactions energy: -51.051 where: short stacking energy: -32.113 Base-Backbone interact. energy: -0.246 local terms energy: -54.923842 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -97.844340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.844340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.844340 (E_RNA) where: Base-Base interactions energy: -47.608 where: short stacking energy: -34.704 Base-Backbone interact. energy: 1.702 local terms energy: -51.938487 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -92.074527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.074527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.074527 (E_RNA) where: Base-Base interactions energy: -31.987 where: short stacking energy: -31.987 Base-Backbone interact. energy: 0.395 local terms energy: -60.481973 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -12.937 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -82.932571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.932571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.932571 (E_RNA) where: Base-Base interactions energy: -24.543 where: short stacking energy: -14.834 Base-Backbone interact. energy: -0.427 local terms energy: -57.961901 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: 4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -233.725765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.725765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.725765 (E_RNA) where: Base-Base interactions energy: -157.503 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.616 local terms energy: -75.605940 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -240.757923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.757923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.757923 (E_RNA) where: Base-Base interactions energy: -153.625 where: short stacking energy: -68.799 Base-Backbone interact. energy: 0.667 local terms energy: -87.800220 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -222.087891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.087891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.087891 (E_RNA) where: Base-Base interactions energy: -140.270 where: short stacking energy: -55.211 Base-Backbone interact. energy: -0.644 local terms energy: -81.173428 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -13.715 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -219.049851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.049851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.049851 (E_RNA) where: Base-Base interactions energy: -145.772 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.209 local terms energy: -73.069058 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -217.486288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.486288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.486288 (E_RNA) where: Base-Base interactions energy: -148.404 where: short stacking energy: -57.822 Base-Backbone interact. energy: -0.367 local terms energy: -68.715214 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -15.231 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: 232 Temperature: 1.150000 Total energy: -157.821181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.821181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.821181 (E_RNA) where: Base-Base interactions energy: -89.271 where: short stacking energy: -47.375 Base-Backbone interact. energy: -0.905 local terms energy: -67.644561 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -94.431320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.431320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.431320 (E_RNA) where: Base-Base interactions energy: -30.778 where: short stacking energy: -15.576 Base-Backbone interact. energy: 2.376 local terms energy: -66.029313 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -83.319502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.319502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.319502 (E_RNA) where: Base-Base interactions energy: -26.501 where: short stacking energy: -26.501 Base-Backbone interact. energy: -0.412 local terms energy: -56.406410 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -82.494285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.494285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.494285 (E_RNA) where: Base-Base interactions energy: -29.407 where: short stacking energy: -27.651 Base-Backbone interact. energy: -0.411 local terms energy: -52.676353 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -89.476604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.476604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.476604 (E_RNA) where: Base-Base interactions energy: -37.303 where: short stacking energy: -30.263 Base-Backbone interact. energy: 1.233 local terms energy: -53.406575 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -10.276 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -243.329011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.329011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.329011 (E_RNA) where: Base-Base interactions energy: -160.984 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.004 local terms energy: -82.340747 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -16.230 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: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -245.240832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.240832 (E_RNA) where: Base-Base interactions energy: -154.573 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.123 local terms energy: -90.545552 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -222.626921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.626921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.626921 (E_RNA) where: Base-Base interactions energy: -139.727 where: short stacking energy: -54.205 Base-Backbone interact. energy: -0.084 local terms energy: -82.815451 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -227.777843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.777843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.777843 (E_RNA) where: Base-Base interactions energy: -141.050 where: short stacking energy: -59.885 Base-Backbone interact. energy: -0.778 local terms energy: -85.950034 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -18.389 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -218.531285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.531285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.531285 (E_RNA) where: Base-Base interactions energy: -145.678 where: short stacking energy: -57.844 Base-Backbone interact. energy: -0.054 local terms energy: -72.799396 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -13.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -169.805097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.805097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.805097 (E_RNA) where: Base-Base interactions energy: -106.317 where: short stacking energy: -39.775 Base-Backbone interact. energy: -0.220 local terms energy: -63.267940 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -102.738068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.738068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.738068 (E_RNA) where: Base-Base interactions energy: -46.867 where: short stacking energy: -34.944 Base-Backbone interact. energy: -0.903 local terms energy: -54.968425 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: 2.751 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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -96.204395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.204395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.204395 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -23.521 Base-Backbone interact. energy: -0.284 local terms energy: -46.039304 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -90.990836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.990836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.990836 (E_RNA) where: Base-Base interactions energy: -36.589 where: short stacking energy: -36.589 Base-Backbone interact. energy: -0.311 local terms energy: -54.090667 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -4.891 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -96.678410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.678410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.678410 (E_RNA) where: Base-Base interactions energy: -41.221 where: short stacking energy: -34.887 Base-Backbone interact. energy: 1.033 local terms energy: -56.490568 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -238.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.107355 (E_RNA) where: Base-Base interactions energy: -153.844 where: short stacking energy: -59.067 Base-Backbone interact. energy: -0.189 local terms energy: -84.074839 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -233.625163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.625163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.625163 (E_RNA) where: Base-Base interactions energy: -146.453 where: short stacking energy: -64.692 Base-Backbone interact. energy: -1.031 local terms energy: -86.141110 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -225.284801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.284801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.284801 (E_RNA) where: Base-Base interactions energy: -150.899 where: short stacking energy: -63.224 Base-Backbone interact. energy: -0.085 local terms energy: -74.299927 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -222.109218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.109218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.109218 (E_RNA) where: Base-Base interactions energy: -141.143 where: short stacking energy: -59.255 Base-Backbone interact. energy: -0.077 local terms energy: -80.889207 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -189.691442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.691442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.691442 (E_RNA) where: Base-Base interactions energy: -117.063 where: short stacking energy: -43.803 Base-Backbone interact. energy: 0.361 local terms energy: -72.989634 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -11.508 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -215.895101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.895101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.895101 (E_RNA) where: Base-Base interactions energy: -138.307 where: short stacking energy: -57.173 Base-Backbone interact. energy: -1.649 local terms energy: -75.939554 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -98.719610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.719610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.719610 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -25.880 Base-Backbone interact. energy: -0.121 local terms energy: -53.363154 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: 3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -99.409400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.409400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.409400 (E_RNA) where: Base-Base interactions energy: -36.987 where: short stacking energy: -17.342 Base-Backbone interact. energy: -0.395 local terms energy: -62.028125 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -11.153 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -83.878286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.878286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.878286 (E_RNA) where: Base-Base interactions energy: -32.605 where: short stacking energy: -32.605 Base-Backbone interact. energy: -0.126 local terms energy: -51.147473 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -2.801 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -81.088536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.088536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.088536 (E_RNA) where: Base-Base interactions energy: -29.294 where: short stacking energy: -26.151 Base-Backbone interact. energy: 0.546 local terms energy: -52.340207 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -253.338666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.338666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.338666 (E_RNA) where: Base-Base interactions energy: -167.490 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.062 local terms energy: -85.786347 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -24.468 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: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -224.575199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.575199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.575199 (E_RNA) where: Base-Base interactions energy: -139.218 where: short stacking energy: -56.453 Base-Backbone interact. energy: -1.693 local terms energy: -83.663776 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -13.306 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: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -231.397414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.397414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.397414 (E_RNA) where: Base-Base interactions energy: -151.404 where: short stacking energy: -64.316 Base-Backbone interact. energy: -0.082 local terms energy: -79.911660 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -215.542366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.542366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.542366 (E_RNA) where: Base-Base interactions energy: -150.060 where: short stacking energy: -48.026 Base-Backbone interact. energy: -0.141 local terms energy: -65.341327 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -2.147 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -166.059569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.059569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.059569 (E_RNA) where: Base-Base interactions energy: -96.031 where: short stacking energy: -47.200 Base-Backbone interact. energy: -0.181 local terms energy: -69.847781 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -208.001502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.001502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.001502 (E_RNA) where: Base-Base interactions energy: -135.490 where: short stacking energy: -57.053 Base-Backbone interact. energy: 2.502 local terms energy: -75.012859 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -19.534 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -91.579231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.579231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.579231 (E_RNA) where: Base-Base interactions energy: -27.862 where: short stacking energy: -23.425 Base-Backbone interact. energy: -0.255 local terms energy: -63.461435 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -93.746615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.746615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.746615 (E_RNA) where: Base-Base interactions energy: -37.936 where: short stacking energy: -34.346 Base-Backbone interact. energy: -0.106 local terms energy: -55.704787 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -86.186178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.186178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.186178 (E_RNA) where: Base-Base interactions energy: -39.282 where: short stacking energy: -28.235 Base-Backbone interact. energy: 0.470 local terms energy: -47.373381 where: bonds (distance) C4'-P energy: -8.841 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -86.869696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.869696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.869696 (E_RNA) where: Base-Base interactions energy: -26.272 where: short stacking energy: -26.272 Base-Backbone interact. energy: -0.219 local terms energy: -60.378617 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -250.406463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.406463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.406463 (E_RNA) where: Base-Base interactions energy: -165.254 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.537 local terms energy: -84.615423 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -223.243363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.243363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.243363 (E_RNA) where: Base-Base interactions energy: -150.120 where: short stacking energy: -62.789 Base-Backbone interact. energy: 1.022 local terms energy: -74.145672 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -226.481690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.481690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.481690 (E_RNA) where: Base-Base interactions energy: -153.745 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.006 local terms energy: -72.730386 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -219.590949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.590949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.590949 (E_RNA) where: Base-Base interactions energy: -144.257 where: short stacking energy: -58.643 Base-Backbone interact. energy: -0.066 local terms energy: -75.268233 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -219.894832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.894832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.894832 (E_RNA) where: Base-Base interactions energy: -140.805 where: short stacking energy: -51.950 Base-Backbone interact. energy: -0.003 local terms energy: -79.087220 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -167.883657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.883657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.883657 (E_RNA) where: Base-Base interactions energy: -93.941 where: short stacking energy: -50.751 Base-Backbone interact. energy: -0.094 local terms energy: -73.848884 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -154.955208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.955208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.955208 (E_RNA) where: Base-Base interactions energy: -88.096 where: short stacking energy: -42.793 Base-Backbone interact. energy: -0.171 local terms energy: -66.688163 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -101.412922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.412922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.412922 (E_RNA) where: Base-Base interactions energy: -41.438 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.117 local terms energy: -59.857807 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -89.675663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.675663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.675663 (E_RNA) where: Base-Base interactions energy: -37.720 where: short stacking energy: -16.816 Base-Backbone interact. energy: -0.279 local terms energy: -51.676709 where: bonds (distance) C4'-P energy: -8.586 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -79.784036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.784036 (E_RNA) where: Base-Base interactions energy: -28.020 where: short stacking energy: -27.784 Base-Backbone interact. energy: 0.071 local terms energy: -51.835245 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -1.869 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -243.813223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.813223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.813223 (E_RNA) where: Base-Base interactions energy: -153.783 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.179 local terms energy: -89.851110 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -20.369 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -231.958063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.958063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.958063 (E_RNA) where: Base-Base interactions energy: -161.126 where: short stacking energy: -53.619 Base-Backbone interact. energy: -0.371 local terms energy: -70.460565 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -228.150164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.150164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.150164 (E_RNA) where: Base-Base interactions energy: -143.743 where: short stacking energy: -55.297 Base-Backbone interact. energy: -0.083 local terms energy: -84.324172 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -16.618 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: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -219.691633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.691633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.691633 (E_RNA) where: Base-Base interactions energy: -147.778 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.675 local terms energy: -71.239223 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -213.806031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.806031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.806031 (E_RNA) where: Base-Base interactions energy: -141.011 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.143 local terms energy: -72.652135 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -194.981461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.981461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.981461 (E_RNA) where: Base-Base interactions energy: -117.850 where: short stacking energy: -54.803 Base-Backbone interact. energy: -0.097 local terms energy: -77.034866 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -141.368245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.368245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.368245 (E_RNA) where: Base-Base interactions energy: -80.175 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.063 local terms energy: -61.129856 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -131.301860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.301860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.301860 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.123 local terms energy: -59.249061 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -5.591 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: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -106.426646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.426646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.426646 (E_RNA) where: Base-Base interactions energy: -49.371 where: short stacking energy: -16.495 Base-Backbone interact. energy: -0.657 local terms energy: -56.399127 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -2.253 tors. eta vs tors. theta energy: 2.563 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -81.718199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.718199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.718199 (E_RNA) where: Base-Base interactions energy: -27.711 where: short stacking energy: -21.906 Base-Backbone interact. energy: -0.391 local terms energy: -53.615662 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -13.192 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -238.220457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.220457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.220457 (E_RNA) where: Base-Base interactions energy: -159.353 where: short stacking energy: -56.336 Base-Backbone interact. energy: -0.093 local terms energy: -78.774699 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -233.444652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.444652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.444652 (E_RNA) where: Base-Base interactions energy: -144.385 where: short stacking energy: -58.291 Base-Backbone interact. energy: -0.043 local terms energy: -89.017024 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -230.354814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.354814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.354814 (E_RNA) where: Base-Base interactions energy: -153.307 where: short stacking energy: -66.668 Base-Backbone interact. energy: -0.089 local terms energy: -76.957949 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -218.495362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.495362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.495362 (E_RNA) where: Base-Base interactions energy: -136.517 where: short stacking energy: -55.452 Base-Backbone interact. energy: -2.099 local terms energy: -79.878812 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -205.091217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.091217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.091217 (E_RNA) where: Base-Base interactions energy: -135.305 where: short stacking energy: -51.588 Base-Backbone interact. energy: -0.229 local terms energy: -69.557597 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -161.202381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.202381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.202381 (E_RNA) where: Base-Base interactions energy: -90.795 where: short stacking energy: -38.599 Base-Backbone interact. energy: -0.169 local terms energy: -70.237871 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -149.179169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.179169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.179169 (E_RNA) where: Base-Base interactions energy: -81.635 where: short stacking energy: -42.247 Base-Backbone interact. energy: -0.182 local terms energy: -67.362447 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -97.876385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.876385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.876385 (E_RNA) where: Base-Base interactions energy: -40.380 where: short stacking energy: -35.089 Base-Backbone interact. energy: -0.349 local terms energy: -57.147403 where: bonds (distance) C4'-P energy: -8.909 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -138.583929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.583929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.583929 (E_RNA) where: Base-Base interactions energy: -82.842 where: short stacking energy: -38.497 Base-Backbone interact. energy: 0.251 local terms energy: -55.992330 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -11.203 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -91.575909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.575909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.575909 (E_RNA) where: Base-Base interactions energy: -26.171 where: short stacking energy: -26.171 Base-Backbone interact. energy: 1.002 local terms energy: -66.406993 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -245.071123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.071123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.071123 (E_RNA) where: Base-Base interactions energy: -161.499 where: short stacking energy: -67.066 Base-Backbone interact. energy: 1.211 local terms energy: -84.783525 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -237.528981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.528981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.528981 (E_RNA) where: Base-Base interactions energy: -155.248 where: short stacking energy: -67.111 Base-Backbone interact. energy: -0.798 local terms energy: -81.483404 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -210.669602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.669602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.669602 (E_RNA) where: Base-Base interactions energy: -137.217 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.439 local terms energy: -73.014041 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -219.647346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.647346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.647346 (E_RNA) where: Base-Base interactions energy: -140.406 where: short stacking energy: -53.575 Base-Backbone interact. energy: 1.014 local terms energy: -80.255365 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -13.799 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -219.014409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.014409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.014409 (E_RNA) where: Base-Base interactions energy: -142.651 where: short stacking energy: -60.189 Base-Backbone interact. energy: 0.406 local terms energy: -76.769385 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -13.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -156.581899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.581899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.581899 (E_RNA) where: Base-Base interactions energy: -84.202 where: short stacking energy: -45.082 Base-Backbone interact. energy: 0.500 local terms energy: -72.879497 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -151.120104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.120104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.120104 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.166 local terms energy: -69.595276 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -142.531682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.531682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.531682 (E_RNA) where: Base-Base interactions energy: -79.203 where: short stacking energy: -37.294 Base-Backbone interact. energy: 0.152 local terms energy: -63.480763 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -82.191411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.191411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.191411 (E_RNA) where: Base-Base interactions energy: -25.598 where: short stacking energy: -25.186 Base-Backbone interact. energy: 0.614 local terms energy: -57.207455 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -82.545769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.545769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.545769 (E_RNA) where: Base-Base interactions energy: -34.667 where: short stacking energy: -29.253 Base-Backbone interact. energy: -0.259 local terms energy: -47.619748 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -237.876894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.876894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.876894 (E_RNA) where: Base-Base interactions energy: -148.797 where: short stacking energy: -69.689 Base-Backbone interact. energy: -0.020 local terms energy: -89.059854 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -230.404640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.404640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.404640 (E_RNA) where: Base-Base interactions energy: -151.322 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.079 local terms energy: -79.003619 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -222.736008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.736008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.736008 (E_RNA) where: Base-Base interactions energy: -139.607 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.572 local terms energy: -82.557108 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -20.234 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -207.167892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.167892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.167892 (E_RNA) where: Base-Base interactions energy: -142.722 where: short stacking energy: -61.220 Base-Backbone interact. energy: -0.220 local terms energy: -64.226337 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -14.230 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: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -220.009362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.009362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.009362 (E_RNA) where: Base-Base interactions energy: -145.600 where: short stacking energy: -57.823 Base-Backbone interact. energy: -0.431 local terms energy: -73.978155 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -14.948 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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -166.369784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.369784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.369784 (E_RNA) where: Base-Base interactions energy: -97.959 where: short stacking energy: -51.970 Base-Backbone interact. energy: -0.118 local terms energy: -68.292321 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -136.702379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.702379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.702379 (E_RNA) where: Base-Base interactions energy: -82.652 where: short stacking energy: -45.742 Base-Backbone interact. energy: -0.892 local terms energy: -53.158068 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -8.853 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -137.782319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.782319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.782319 (E_RNA) where: Base-Base interactions energy: -72.816 where: short stacking energy: -31.276 Base-Backbone interact. energy: -0.091 local terms energy: -64.875010 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -101.667805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.667805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.667805 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -23.492 Base-Backbone interact. energy: -0.056 local terms energy: -59.532921 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -100.733369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.733369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.733369 (E_RNA) where: Base-Base interactions energy: -47.024 where: short stacking energy: -25.771 Base-Backbone interact. energy: -1.231 local terms energy: -52.477814 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -234.323372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.323372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.323372 (E_RNA) where: Base-Base interactions energy: -150.753 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.138 local terms energy: -83.432299 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -22.624 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -235.649570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.649570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.649570 (E_RNA) where: Base-Base interactions energy: -152.951 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.247 local terms energy: -82.451829 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -11.188 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -231.613310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.613310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.613310 (E_RNA) where: Base-Base interactions energy: -148.984 where: short stacking energy: -51.113 Base-Backbone interact. energy: -0.084 local terms energy: -82.545637 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -220.305770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.305770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.305770 (E_RNA) where: Base-Base interactions energy: -148.667 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.017 local terms energy: -71.621184 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -16.572 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: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -220.149444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.149444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.149444 (E_RNA) where: Base-Base interactions energy: -143.078 where: short stacking energy: -58.494 Base-Backbone interact. energy: -0.102 local terms energy: -76.968980 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -160.179641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.179641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.179641 (E_RNA) where: Base-Base interactions energy: -90.670 where: short stacking energy: -51.694 Base-Backbone interact. energy: -0.440 local terms energy: -69.069283 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -92.628729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.628729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.628729 (E_RNA) where: Base-Base interactions energy: -40.858 where: short stacking energy: -29.536 Base-Backbone interact. energy: 0.029 local terms energy: -51.799820 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -99.912882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.912882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.912882 (E_RNA) where: Base-Base interactions energy: -55.642 where: short stacking energy: -32.565 Base-Backbone interact. energy: -0.687 local terms energy: -43.584191 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -95.404110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.404110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.404110 (E_RNA) where: Base-Base interactions energy: -30.924 where: short stacking energy: -30.371 Base-Backbone interact. energy: -0.098 local terms energy: -64.382105 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -2.872 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -80.628132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.628132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.628132 (E_RNA) where: Base-Base interactions energy: -21.420 where: short stacking energy: -21.420 Base-Backbone interact. energy: -0.201 local terms energy: -59.007166 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -243.221870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.221870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.221870 (E_RNA) where: Base-Base interactions energy: -160.453 where: short stacking energy: -60.062 Base-Backbone interact. energy: -0.004 local terms energy: -82.765390 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -231.623936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.623936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.623936 (E_RNA) where: Base-Base interactions energy: -150.203 where: short stacking energy: -58.373 Base-Backbone interact. energy: -0.176 local terms energy: -81.244616 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -223.473594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.473594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.473594 (E_RNA) where: Base-Base interactions energy: -146.828 where: short stacking energy: -59.830 Base-Backbone interact. energy: -0.145 local terms energy: -76.500037 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -11.513 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: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -221.370136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.370136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.370136 (E_RNA) where: Base-Base interactions energy: -144.895 where: short stacking energy: -65.699 Base-Backbone interact. energy: 0.149 local terms energy: -76.623411 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -15.681 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -210.553117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.553117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.553117 (E_RNA) where: Base-Base interactions energy: -133.517 where: short stacking energy: -49.543 Base-Backbone interact. energy: -0.243 local terms energy: -76.792864 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -179.254461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.254461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.254461 (E_RNA) where: Base-Base interactions energy: -113.030 where: short stacking energy: -51.780 Base-Backbone interact. energy: 2.087 local terms energy: -68.311602 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -13.158 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -95.127798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.127798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.127798 (E_RNA) where: Base-Base interactions energy: -32.242 where: short stacking energy: -31.696 Base-Backbone interact. energy: -0.174 local terms energy: -62.711416 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -10.741 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -93.076636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.076636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.076636 (E_RNA) where: Base-Base interactions energy: -38.750 where: short stacking energy: -31.072 Base-Backbone interact. energy: -0.194 local terms energy: -54.132451 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -93.169797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.169797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.169797 (E_RNA) where: Base-Base interactions energy: -42.201 where: short stacking energy: -27.844 Base-Backbone interact. energy: 1.702 local terms energy: -52.670578 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -86.319337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.319337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.319337 (E_RNA) where: Base-Base interactions energy: -30.125 where: short stacking energy: -14.301 Base-Backbone interact. energy: -0.202 local terms energy: -55.992699 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -245.917913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.917913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.917913 (E_RNA) where: Base-Base interactions energy: -163.579 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.246 local terms energy: -82.092686 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -231.525283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.525283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.525283 (E_RNA) where: Base-Base interactions energy: -148.149 where: short stacking energy: -64.164 Base-Backbone interact. energy: -0.807 local terms energy: -82.569214 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -215.611066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.611066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.611066 (E_RNA) where: Base-Base interactions energy: -142.543 where: short stacking energy: -46.595 Base-Backbone interact. energy: -0.522 local terms energy: -72.546327 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -212.207497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.207497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.207497 (E_RNA) where: Base-Base interactions energy: -139.675 where: short stacking energy: -54.492 Base-Backbone interact. energy: -0.148 local terms energy: -72.384671 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -207.332931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.332931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.332931 (E_RNA) where: Base-Base interactions energy: -132.881 where: short stacking energy: -56.446 Base-Backbone interact. energy: 3.462 local terms energy: -77.913895 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -157.269340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.269340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.269340 (E_RNA) where: Base-Base interactions energy: -89.992 where: short stacking energy: -39.589 Base-Backbone interact. energy: 0.064 local terms energy: -67.341783 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -111.818738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.818738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.818738 (E_RNA) where: Base-Base interactions energy: -44.386 where: short stacking energy: -37.862 Base-Backbone interact. energy: -0.210 local terms energy: -67.222740 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -85.174046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.174046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.174046 (E_RNA) where: Base-Base interactions energy: -30.420 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.065 local terms energy: -54.688421 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -87.748851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.748851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.748851 (E_RNA) where: Base-Base interactions energy: -26.698 where: short stacking energy: -26.457 Base-Backbone interact. energy: -0.586 local terms energy: -60.464353 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -85.389950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.389950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.389950 (E_RNA) where: Base-Base interactions energy: -34.299 where: short stacking energy: -28.624 Base-Backbone interact. energy: -0.264 local terms energy: -50.827850 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -4.063 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -245.833929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.833929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.833929 (E_RNA) where: Base-Base interactions energy: -161.809 where: short stacking energy: -60.987 Base-Backbone interact. energy: -0.045 local terms energy: -83.979702 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -248.738051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.738051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.738051 (E_RNA) where: Base-Base interactions energy: -166.928 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.046 local terms energy: -81.763732 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -25.192 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -216.227511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.227511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.227511 (E_RNA) where: Base-Base interactions energy: -144.320 where: short stacking energy: -55.297 Base-Backbone interact. energy: 1.033 local terms energy: -72.940668 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -209.915873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.915873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.915873 (E_RNA) where: Base-Base interactions energy: -131.216 where: short stacking energy: -51.975 Base-Backbone interact. energy: -2.312 local terms energy: -76.387981 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -8.999 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -191.507506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.507506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.507506 (E_RNA) where: Base-Base interactions energy: -125.047 where: short stacking energy: -43.730 Base-Backbone interact. energy: -0.282 local terms energy: -66.179232 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -205.021608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.021608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.021608 (E_RNA) where: Base-Base interactions energy: -134.023 where: short stacking energy: -54.134 Base-Backbone interact. energy: -0.561 local terms energy: -70.437080 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -108.260555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.260555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260555 (E_RNA) where: Base-Base interactions energy: -55.138 where: short stacking energy: -48.647 Base-Backbone interact. energy: 1.525 local terms energy: -54.648234 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -96.719261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.719261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.719261 (E_RNA) where: Base-Base interactions energy: -36.018 where: short stacking energy: -24.186 Base-Backbone interact. energy: -0.320 local terms energy: -60.380900 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -89.830366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.830366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.830366 (E_RNA) where: Base-Base interactions energy: -35.525 where: short stacking energy: -30.388 Base-Backbone interact. energy: -3.111 local terms energy: -51.194604 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -84.936597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.936597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.936597 (E_RNA) where: Base-Base interactions energy: -37.440 where: short stacking energy: -15.592 Base-Backbone interact. energy: -2.691 local terms energy: -44.805633 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: 3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -237.485967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.485967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.485967 (E_RNA) where: Base-Base interactions energy: -151.774 where: short stacking energy: -64.275 Base-Backbone interact. energy: -0.012 local terms energy: -85.700749 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -243.288878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.288878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.288878 (E_RNA) where: Base-Base interactions energy: -155.236 where: short stacking energy: -69.630 Base-Backbone interact. energy: -0.607 local terms energy: -87.444952 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -223.223056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.223056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.223056 (E_RNA) where: Base-Base interactions energy: -147.807 where: short stacking energy: -52.507 Base-Backbone interact. energy: -0.009 local terms energy: -75.407099 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -14.648 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -203.696042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.696042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.696042 (E_RNA) where: Base-Base interactions energy: -123.218 where: short stacking energy: -55.952 Base-Backbone interact. energy: -0.030 local terms energy: -80.448225 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -215.796202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.796202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.796202 (E_RNA) where: Base-Base interactions energy: -139.719 where: short stacking energy: -61.981 Base-Backbone interact. energy: -0.307 local terms energy: -75.770818 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -10.798 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -198.445580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.445580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.445580 (E_RNA) where: Base-Base interactions energy: -128.907 where: short stacking energy: -52.793 Base-Backbone interact. energy: -0.665 local terms energy: -68.873660 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -100.886400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.886400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.886400 (E_RNA) where: Base-Base interactions energy: -34.988 where: short stacking energy: -23.113 Base-Backbone interact. energy: -0.412 local terms energy: -65.486889 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -88.150464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.150464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.150464 (E_RNA) where: Base-Base interactions energy: -39.257 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.529 local terms energy: -48.364954 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -100.556914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.556914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.556914 (E_RNA) where: Base-Base interactions energy: -40.503 where: short stacking energy: -39.823 Base-Backbone interact. energy: -0.039 local terms energy: -60.014804 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -10.338 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -95.257883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.257883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.257883 (E_RNA) where: Base-Base interactions energy: -40.265 where: short stacking energy: -23.520 Base-Backbone interact. energy: -1.295 local terms energy: -53.697414 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -253.525369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.525369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.525369 (E_RNA) where: Base-Base interactions energy: -164.861 where: short stacking energy: -73.116 Base-Backbone interact. energy: -0.082 local terms energy: -88.582675 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -21.786 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -227.255709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.255709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.255709 (E_RNA) where: Base-Base interactions energy: -145.137 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.137 local terms energy: -81.981601 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -243.037150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.037150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.037150 (E_RNA) where: Base-Base interactions energy: -167.618 where: short stacking energy: -64.383 Base-Backbone interact. energy: -0.131 local terms energy: -75.288242 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -186.762285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.762285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.762285 (E_RNA) where: Base-Base interactions energy: -128.508 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.225 local terms energy: -58.029470 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -4.085 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: 246 Temperature: 1.100000 Total energy: -210.496014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.496014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.496014 (E_RNA) where: Base-Base interactions energy: -139.493 where: short stacking energy: -58.296 Base-Backbone interact. energy: -1.034 local terms energy: -69.969252 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -12.279 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -203.347274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.347274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.347274 (E_RNA) where: Base-Base interactions energy: -136.302 where: short stacking energy: -53.930 Base-Backbone interact. energy: 0.702 local terms energy: -67.747130 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -8.577 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -104.119251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.119251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.119251 (E_RNA) where: Base-Base interactions energy: -42.380 where: short stacking energy: -26.948 Base-Backbone interact. energy: -0.144 local terms energy: -61.595489 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -85.474679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.474679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.474679 (E_RNA) where: Base-Base interactions energy: -27.239 where: short stacking energy: -25.756 Base-Backbone interact. energy: -0.542 local terms energy: -57.693684 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: 2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -92.651674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.651674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.651674 (E_RNA) where: Base-Base interactions energy: -40.019 where: short stacking energy: -32.435 Base-Backbone interact. energy: -0.098 local terms energy: -52.533946 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -79.825845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.825845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.825845 (E_RNA) where: Base-Base interactions energy: -27.578 where: short stacking energy: -14.772 Base-Backbone interact. energy: 1.422 local terms energy: -53.669452 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -242.395902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.395902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.395902 (E_RNA) where: Base-Base interactions energy: -159.120 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.107 local terms energy: -83.169346 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -18.950 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -225.964898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.964898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.964898 (E_RNA) where: Base-Base interactions energy: -141.572 where: short stacking energy: -59.185 Base-Backbone interact. energy: -0.340 local terms energy: -84.052699 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -16.047 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -225.488957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.488957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.488957 (E_RNA) where: Base-Base interactions energy: -146.717 where: short stacking energy: -52.631 Base-Backbone interact. energy: -1.395 local terms energy: -77.377008 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -16.586 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -215.159762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.159762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.159762 (E_RNA) where: Base-Base interactions energy: -139.013 where: short stacking energy: -55.611 Base-Backbone interact. energy: -1.559 local terms energy: -74.587930 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -170.699786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.699786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.699786 (E_RNA) where: Base-Base interactions energy: -89.139 where: short stacking energy: -49.808 Base-Backbone interact. energy: -0.190 local terms energy: -81.371156 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -11.734 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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -211.272524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.272524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.272524 (E_RNA) where: Base-Base interactions energy: -132.921 where: short stacking energy: -54.460 Base-Backbone interact. energy: 0.701 local terms energy: -79.052959 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -9.360 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -93.811304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.811304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.811304 (E_RNA) where: Base-Base interactions energy: -30.282 where: short stacking energy: -29.211 Base-Backbone interact. energy: -0.022 local terms energy: -63.508010 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: 1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -94.699173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.699173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.699173 (E_RNA) where: Base-Base interactions energy: -33.230 where: short stacking energy: -28.841 Base-Backbone interact. energy: -1.432 local terms energy: -60.037341 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -85.868230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.868230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.868230 (E_RNA) where: Base-Base interactions energy: -37.541 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.257 local terms energy: -48.070316 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.588 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: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -88.469668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.469668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.469668 (E_RNA) where: Base-Base interactions energy: -32.724 where: short stacking energy: -16.794 Base-Backbone interact. energy: -0.144 local terms energy: -55.601958 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -246.037219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.037219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.037219 (E_RNA) where: Base-Base interactions energy: -160.078 where: short stacking energy: -67.721 Base-Backbone interact. energy: -0.017 local terms energy: -85.941969 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -239.243046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.243046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.243046 (E_RNA) where: Base-Base interactions energy: -158.541 where: short stacking energy: -70.421 Base-Backbone interact. energy: -0.273 local terms energy: -80.429251 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -226.105223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.105223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.105223 (E_RNA) where: Base-Base interactions energy: -142.859 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.243 local terms energy: -83.003220 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -17.553 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: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -210.835483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.835483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.835483 (E_RNA) where: Base-Base interactions energy: -133.217 where: short stacking energy: -57.385 Base-Backbone interact. energy: -0.142 local terms energy: -77.477044 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -19.254 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -212.384812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.384812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.384812 (E_RNA) where: Base-Base interactions energy: -141.367 where: short stacking energy: -54.266 Base-Backbone interact. energy: -0.142 local terms energy: -70.875359 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -3.294 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -153.023521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.023521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.023521 (E_RNA) where: Base-Base interactions energy: -76.812 where: short stacking energy: -47.023 Base-Backbone interact. energy: -0.925 local terms energy: -75.286423 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -96.174281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.174281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.174281 (E_RNA) where: Base-Base interactions energy: -33.097 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.491 local terms energy: -62.586148 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -86.775324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.775324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.775324 (E_RNA) where: Base-Base interactions energy: -24.172 where: short stacking energy: -21.258 Base-Backbone interact. energy: -0.117 local terms energy: -62.486678 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -95.479580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.479580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.479580 (E_RNA) where: Base-Base interactions energy: -47.488 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.040 local terms energy: -47.951306 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: 1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -81.172143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.172143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.172143 (E_RNA) where: Base-Base interactions energy: -27.223 where: short stacking energy: -26.903 Base-Backbone interact. energy: 0.334 local terms energy: -54.283047 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -10.298 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -3.100 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: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -236.630368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.630368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.630368 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -59.361 Base-Backbone interact. energy: -0.609 local terms energy: -87.491945 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -217.932771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.932771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.932771 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.133 local terms energy: -77.506224 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -18.620 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -231.137759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.137759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.137759 (E_RNA) where: Base-Base interactions energy: -144.820 where: short stacking energy: -52.496 Base-Backbone interact. energy: -1.442 local terms energy: -84.876549 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -18.828 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -219.961019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.961019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.961019 (E_RNA) where: Base-Base interactions energy: -148.125 where: short stacking energy: -60.759 Base-Backbone interact. energy: -0.180 local terms energy: -71.656350 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -215.987614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.987614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.987614 (E_RNA) where: Base-Base interactions energy: -135.664 where: short stacking energy: -53.300 Base-Backbone interact. energy: 0.447 local terms energy: -80.770866 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -174.169640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.169640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.169640 (E_RNA) where: Base-Base interactions energy: -100.247 where: short stacking energy: -52.551 Base-Backbone interact. energy: -0.283 local terms energy: -73.639614 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -94.394324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.394324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.394324 (E_RNA) where: Base-Base interactions energy: -20.479 where: short stacking energy: -20.479 Base-Backbone interact. energy: -0.014 local terms energy: -73.901376 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -99.903024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.903024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.903024 (E_RNA) where: Base-Base interactions energy: -46.685 where: short stacking energy: -35.724 Base-Backbone interact. energy: -1.636 local terms energy: -51.582189 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -95.360139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.360139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.360139 (E_RNA) where: Base-Base interactions energy: -47.847 where: short stacking energy: -22.742 Base-Backbone interact. energy: 0.208 local terms energy: -47.721381 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -80.576608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.576608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.576608 (E_RNA) where: Base-Base interactions energy: -20.505 where: short stacking energy: -20.459 Base-Backbone interact. energy: -0.915 local terms energy: -59.156018 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -237.241826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.241826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.241826 (E_RNA) where: Base-Base interactions energy: -151.693 where: short stacking energy: -64.337 Base-Backbone interact. energy: -0.011 local terms energy: -85.537891 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -218.707245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.707245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.707245 (E_RNA) where: Base-Base interactions energy: -141.359 where: short stacking energy: -65.110 Base-Backbone interact. energy: -0.029 local terms energy: -77.319641 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -226.100494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.100494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.100494 (E_RNA) where: Base-Base interactions energy: -147.578 where: short stacking energy: -63.895 Base-Backbone interact. energy: -0.443 local terms energy: -78.079467 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -224.562982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.562982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.562982 (E_RNA) where: Base-Base interactions energy: -142.732 where: short stacking energy: -61.792 Base-Backbone interact. energy: -1.132 local terms energy: -80.699103 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -16.085 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -204.446998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.446998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.446998 (E_RNA) where: Base-Base interactions energy: -140.330 where: short stacking energy: -63.256 Base-Backbone interact. energy: -0.032 local terms energy: -64.085016 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -14.803 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -160.665009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.665009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.665009 (E_RNA) where: Base-Base interactions energy: -105.700 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.452 local terms energy: -54.513017 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -129.595594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.595594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.595594 (E_RNA) where: Base-Base interactions energy: -64.878 where: short stacking energy: -37.225 Base-Backbone interact. energy: -0.234 local terms energy: -64.483984 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -98.353083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.353083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.353083 (E_RNA) where: Base-Base interactions energy: -36.483 where: short stacking energy: -36.483 Base-Backbone interact. energy: -0.041 local terms energy: -61.829340 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -11.351 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -90.989493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.989493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.989493 (E_RNA) where: Base-Base interactions energy: -32.043 where: short stacking energy: -29.893 Base-Backbone interact. energy: -0.131 local terms energy: -58.815413 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -87.153187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.153187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.153187 (E_RNA) where: Base-Base interactions energy: -28.205 where: short stacking energy: -24.484 Base-Backbone interact. energy: -0.267 local terms energy: -58.680512 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -238.198588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.198588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.198588 (E_RNA) where: Base-Base interactions energy: -161.693 where: short stacking energy: -62.743 Base-Backbone interact. energy: -0.152 local terms energy: -76.353261 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -231.204054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.204054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.204054 (E_RNA) where: Base-Base interactions energy: -139.286 where: short stacking energy: -62.388 Base-Backbone interact. energy: -0.022 local terms energy: -91.895965 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -221.243753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.243753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.243753 (E_RNA) where: Base-Base interactions energy: -146.322 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.009 local terms energy: -74.912850 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -214.517990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.517990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.517990 (E_RNA) where: Base-Base interactions energy: -140.918 where: short stacking energy: -55.403 Base-Backbone interact. energy: 0.031 local terms energy: -73.631283 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -209.595794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.595794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.595794 (E_RNA) where: Base-Base interactions energy: -137.940 where: short stacking energy: -58.056 Base-Backbone interact. energy: -1.060 local terms energy: -70.595313 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -133.487853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.487853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.487853 (E_RNA) where: Base-Base interactions energy: -68.397 where: short stacking energy: -40.165 Base-Backbone interact. energy: -0.137 local terms energy: -64.953651 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -14.535 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -109.344240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.344240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.344240 (E_RNA) where: Base-Base interactions energy: -56.699 where: short stacking energy: -30.806 Base-Backbone interact. energy: 0.127 local terms energy: -52.772097 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -87.144786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.144786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.144786 (E_RNA) where: Base-Base interactions energy: -28.676 where: short stacking energy: -28.595 Base-Backbone interact. energy: -0.096 local terms energy: -58.372412 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -4.725 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -86.155751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.155751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.155751 (E_RNA) where: Base-Base interactions energy: -34.372 where: short stacking energy: -25.572 Base-Backbone interact. energy: -0.282 local terms energy: -51.501349 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -12.528 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -80.167753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.167753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.167753 (E_RNA) where: Base-Base interactions energy: -24.215 where: short stacking energy: -18.590 Base-Backbone interact. energy: -0.352 local terms energy: -55.600097 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -235.907934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.907934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.907934 (E_RNA) where: Base-Base interactions energy: -151.373 where: short stacking energy: -51.669 Base-Backbone interact. energy: -1.631 local terms energy: -82.903372 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -17.046 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: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -214.548258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.548258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.548258 (E_RNA) where: Base-Base interactions energy: -134.323 where: short stacking energy: -59.260 Base-Backbone interact. energy: -0.253 local terms energy: -79.972697 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -222.267371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.267371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.267371 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -63.410 Base-Backbone interact. energy: -0.088 local terms energy: -76.489160 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -217.470999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.470999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.470999 (E_RNA) where: Base-Base interactions energy: -140.192 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.006 local terms energy: -77.272705 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -16.242 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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -217.741123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.741123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.741123 (E_RNA) where: Base-Base interactions energy: -141.201 where: short stacking energy: -55.522 Base-Backbone interact. energy: -0.354 local terms energy: -76.186176 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -103.489479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.489479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.489479 (E_RNA) where: Base-Base interactions energy: -40.095 where: short stacking energy: -30.522 Base-Backbone interact. energy: 2.548 local terms energy: -65.942445 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -6.286 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -92.595949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.595949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.595949 (E_RNA) where: Base-Base interactions energy: -32.665 where: short stacking energy: -31.550 Base-Backbone interact. energy: 0.482 local terms energy: -60.413052 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -118.358061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.358061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.358061 (E_RNA) where: Base-Base interactions energy: -59.933 where: short stacking energy: -27.478 Base-Backbone interact. energy: -0.678 local terms energy: -57.747679 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -8.723 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -95.658534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.658534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.658534 (E_RNA) where: Base-Base interactions energy: -39.388 where: short stacking energy: -28.513 Base-Backbone interact. energy: 0.969 local terms energy: -57.240169 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -82.563375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.563375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.563375 (E_RNA) where: Base-Base interactions energy: -33.089 where: short stacking energy: -29.056 Base-Backbone interact. energy: -0.024 local terms energy: -49.450746 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -9.237 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -239.700076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.700076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.700076 (E_RNA) where: Base-Base interactions energy: -152.379 where: short stacking energy: -58.580 Base-Backbone interact. energy: -0.484 local terms energy: -86.837881 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -223.277356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.277356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.277356 (E_RNA) where: Base-Base interactions energy: -142.249 where: short stacking energy: -61.943 Base-Backbone interact. energy: -0.287 local terms energy: -80.741481 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -231.042719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.042719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.042719 (E_RNA) where: Base-Base interactions energy: -159.502 where: short stacking energy: -64.115 Base-Backbone interact. energy: -0.222 local terms energy: -71.319026 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -11.035 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -234.017599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.017599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.017599 (E_RNA) where: Base-Base interactions energy: -155.547 where: short stacking energy: -63.947 Base-Backbone interact. energy: -0.178 local terms energy: -78.292113 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -212.315154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.315154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.315154 (E_RNA) where: Base-Base interactions energy: -140.078 where: short stacking energy: -59.637 Base-Backbone interact. energy: -0.173 local terms energy: -72.064618 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -98.932611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.932611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.932611 (E_RNA) where: Base-Base interactions energy: -46.957 where: short stacking energy: -22.288 Base-Backbone interact. energy: -0.189 local terms energy: -51.785723 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -92.667141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.667141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.667141 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -17.216 Base-Backbone interact. energy: -0.539 local terms energy: -49.751077 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -110.846409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.846409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.846409 (E_RNA) where: Base-Base interactions energy: -59.834 where: short stacking energy: -28.795 Base-Backbone interact. energy: 0.728 local terms energy: -51.740276 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -94.355154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.355154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.355154 (E_RNA) where: Base-Base interactions energy: -28.447 where: short stacking energy: -28.447 Base-Backbone interact. energy: -0.320 local terms energy: -65.588042 where: bonds (distance) C4'-P energy: -9.844 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -99.244677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.244677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.244677 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -24.055 Base-Backbone interact. energy: -0.477 local terms energy: -60.171478 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -236.012088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.012088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.012088 (E_RNA) where: Base-Base interactions energy: -146.783 where: short stacking energy: -68.624 Base-Backbone interact. energy: -0.246 local terms energy: -88.982811 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -240.744101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.744101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.744101 (E_RNA) where: Base-Base interactions energy: -160.385 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.207 local terms energy: -80.152423 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -22.559 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -223.533945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.533945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.533945 (E_RNA) where: Base-Base interactions energy: -140.075 where: short stacking energy: -55.940 Base-Backbone interact. energy: 0.085 local terms energy: -83.544069 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -224.738905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.738905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.738905 (E_RNA) where: Base-Base interactions energy: -156.833 where: short stacking energy: -62.455 Base-Backbone interact. energy: 0.236 local terms energy: -68.142275 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -11.950 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -216.673107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.673107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.673107 (E_RNA) where: Base-Base interactions energy: -145.525 where: short stacking energy: -54.049 Base-Backbone interact. energy: -0.109 local terms energy: -71.039716 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -134.619073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.619073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.619073 (E_RNA) where: Base-Base interactions energy: -73.181 where: short stacking energy: -33.409 Base-Backbone interact. energy: 0.971 local terms energy: -62.408829 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -117.194167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.194167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.194167 (E_RNA) where: Base-Base interactions energy: -58.156 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.362 local terms energy: -58.676450 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -4.905 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: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -101.228605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.228605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.228605 (E_RNA) where: Base-Base interactions energy: -46.082 where: short stacking energy: -35.567 Base-Backbone interact. energy: -0.360 local terms energy: -54.786225 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -4.618 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -94.864089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.864089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.864089 (E_RNA) where: Base-Base interactions energy: -46.752 where: short stacking energy: -22.452 Base-Backbone interact. energy: -0.269 local terms energy: -47.842508 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: 3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -83.629436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.629436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.629436 (E_RNA) where: Base-Base interactions energy: -34.213 where: short stacking energy: -22.105 Base-Backbone interact. energy: -0.309 local terms energy: -49.107931 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -8.117 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -9.285 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -233.038676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.038676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.038676 (E_RNA) where: Base-Base interactions energy: -147.758 where: short stacking energy: -64.353 Base-Backbone interact. energy: -0.177 local terms energy: -85.103419 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -226.081779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.081779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.081779 (E_RNA) where: Base-Base interactions energy: -145.443 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.378 local terms energy: -80.260309 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -243.373601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.373601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.373601 (E_RNA) where: Base-Base interactions energy: -158.428 where: short stacking energy: -66.730 Base-Backbone interact. energy: -0.590 local terms energy: -84.354969 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -219.518458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.518458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.518458 (E_RNA) where: Base-Base interactions energy: -143.821 where: short stacking energy: -58.684 Base-Backbone interact. energy: -0.091 local terms energy: -75.606729 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -209.157633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.157633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.157633 (E_RNA) where: Base-Base interactions energy: -132.056 where: short stacking energy: -57.053 Base-Backbone interact. energy: -0.331 local terms energy: -76.770621 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -151.605555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.605555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.605555 (E_RNA) where: Base-Base interactions energy: -87.614 where: short stacking energy: -36.983 Base-Backbone interact. energy: -0.035 local terms energy: -63.957179 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -92.741734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.741734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.741734 (E_RNA) where: Base-Base interactions energy: -27.493 where: short stacking energy: -27.248 Base-Backbone interact. energy: -0.302 local terms energy: -64.946033 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -95.746132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.746132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.746132 (E_RNA) where: Base-Base interactions energy: -33.503 where: short stacking energy: -23.180 Base-Backbone interact. energy: 0.188 local terms energy: -62.431038 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -95.586779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.586779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.586779 (E_RNA) where: Base-Base interactions energy: -49.063 where: short stacking energy: -21.369 Base-Backbone interact. energy: -0.069 local terms energy: -46.454789 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -85.449696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.449696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.449696 (E_RNA) where: Base-Base interactions energy: -19.562 where: short stacking energy: -19.562 Base-Backbone interact. energy: -0.270 local terms energy: -65.617785 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -223.547294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.547294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.547294 (E_RNA) where: Base-Base interactions energy: -144.920 where: short stacking energy: -59.989 Base-Backbone interact. energy: -0.114 local terms energy: -78.513361 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -234.185077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.185077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.185077 (E_RNA) where: Base-Base interactions energy: -152.492 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.416 local terms energy: -81.277805 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -255.617684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.617684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.617684 (E_RNA) where: Base-Base interactions energy: -174.156 where: short stacking energy: -62.676 Base-Backbone interact. energy: -0.302 local terms energy: -81.159591 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -10.250 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -211.510287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.510287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.510287 (E_RNA) where: Base-Base interactions energy: -136.400 where: short stacking energy: -52.571 Base-Backbone interact. energy: -0.112 local terms energy: -74.998079 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -205.625283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.625283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.625283 (E_RNA) where: Base-Base interactions energy: -128.780 where: short stacking energy: -48.275 Base-Backbone interact. energy: 0.453 local terms energy: -77.298993 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -136.469972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.469972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.469972 (E_RNA) where: Base-Base interactions energy: -70.038 where: short stacking energy: -30.087 Base-Backbone interact. energy: -0.027 local terms energy: -66.404184 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -93.473500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.473500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.473500 (E_RNA) where: Base-Base interactions energy: -35.270 where: short stacking energy: -22.004 Base-Backbone interact. energy: 0.021 local terms energy: -58.224202 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -7.430 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: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -83.691262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.691262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.691262 (E_RNA) where: Base-Base interactions energy: -30.225 where: short stacking energy: -25.709 Base-Backbone interact. energy: -0.281 local terms energy: -53.186061 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -95.764635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.764635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.764635 (E_RNA) where: Base-Base interactions energy: -29.066 where: short stacking energy: -29.025 Base-Backbone interact. energy: -0.144 local terms energy: -66.554542 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -82.673776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.673776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.673776 (E_RNA) where: Base-Base interactions energy: -30.619 where: short stacking energy: -20.191 Base-Backbone interact. energy: -0.297 local terms energy: -51.757688 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -240.234317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.234317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.234317 (E_RNA) where: Base-Base interactions energy: -162.512 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.310 local terms energy: -77.411831 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -232.298454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.298454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.298454 (E_RNA) where: Base-Base interactions energy: -154.538 where: short stacking energy: -60.098 Base-Backbone interact. energy: -0.158 local terms energy: -77.603199 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -225.937118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.937118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.937118 (E_RNA) where: Base-Base interactions energy: -146.221 where: short stacking energy: -61.806 Base-Backbone interact. energy: -0.415 local terms energy: -79.301503 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -222.857329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.857329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.857329 (E_RNA) where: Base-Base interactions energy: -141.885 where: short stacking energy: -62.608 Base-Backbone interact. energy: -0.188 local terms energy: -80.784350 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -7.460 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -219.171256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.171256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.171256 (E_RNA) where: Base-Base interactions energy: -141.905 where: short stacking energy: -58.019 Base-Backbone interact. energy: -0.332 local terms energy: -76.934578 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -96.375450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.375450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.375450 (E_RNA) where: Base-Base interactions energy: -26.519 where: short stacking energy: -25.162 Base-Backbone interact. energy: -0.177 local terms energy: -69.679572 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -133.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.346660 (E_RNA) where: Base-Base interactions energy: -77.456 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.571 local terms energy: -55.320293 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -9.953 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -120.406657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.406657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.406657 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -41.591 Base-Backbone interact. energy: -0.423 local terms energy: -55.556729 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -8.943 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -82.561249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.561249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.561249 (E_RNA) where: Base-Base interactions energy: -31.229 where: short stacking energy: -31.229 Base-Backbone interact. energy: -0.006 local terms energy: -51.325488 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -8.037 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -90.869178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.869178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.869178 (E_RNA) where: Base-Base interactions energy: -38.978 where: short stacking energy: -27.587 Base-Backbone interact. energy: -0.303 local terms energy: -51.588317 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -250.317544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.317544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.317544 (E_RNA) where: Base-Base interactions energy: -158.730 where: short stacking energy: -69.690 Base-Backbone interact. energy: -1.260 local terms energy: -90.328107 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -238.905940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.905940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.905940 (E_RNA) where: Base-Base interactions energy: -151.830 where: short stacking energy: -59.073 Base-Backbone interact. energy: 0.133 local terms energy: -87.209542 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -20.493 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -223.356772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.356772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.356772 (E_RNA) where: Base-Base interactions energy: -144.169 where: short stacking energy: -62.536 Base-Backbone interact. energy: -0.491 local terms energy: -78.696195 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -227.491112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.491112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.491112 (E_RNA) where: Base-Base interactions energy: -147.042 where: short stacking energy: -58.792 Base-Backbone interact. energy: -0.416 local terms energy: -80.033070 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -215.455926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.455926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.455926 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -61.256 Base-Backbone interact. energy: -0.117 local terms energy: -64.769590 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -4.204 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -106.382640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.382640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.382640 (E_RNA) where: Base-Base interactions energy: -40.773 where: short stacking energy: -40.773 Base-Backbone interact. energy: -0.001 local terms energy: -65.608669 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -137.882707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.882707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.882707 (E_RNA) where: Base-Base interactions energy: -82.137 where: short stacking energy: -35.041 Base-Backbone interact. energy: -0.441 local terms energy: -55.304767 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -101.544680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.544680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.544680 (E_RNA) where: Base-Base interactions energy: -44.890 where: short stacking energy: -37.731 Base-Backbone interact. energy: -0.182 local terms energy: -56.472648 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -4.392 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -88.930400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.930400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.930400 (E_RNA) where: Base-Base interactions energy: -29.131 where: short stacking energy: -29.131 Base-Backbone interact. energy: -0.173 local terms energy: -59.626393 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -11.616 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -78.589322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.589322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.589322 (E_RNA) where: Base-Base interactions energy: -35.883 where: short stacking energy: -22.136 Base-Backbone interact. energy: -0.573 local terms energy: -42.133403 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: 5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -237.635654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.635654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.635654 (E_RNA) where: Base-Base interactions energy: -155.861 where: short stacking energy: -67.791 Base-Backbone interact. energy: -0.110 local terms energy: -81.664067 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -250.842319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.842319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.842319 (E_RNA) where: Base-Base interactions energy: -167.511 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.570 local terms energy: -82.761825 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -20.112 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -231.807867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.807867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.807867 (E_RNA) where: Base-Base interactions energy: -149.343 where: short stacking energy: -64.511 Base-Backbone interact. energy: -0.135 local terms energy: -82.329942 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -15.756 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -221.850422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.850422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.850422 (E_RNA) where: Base-Base interactions energy: -154.536 where: short stacking energy: -58.811 Base-Backbone interact. energy: 0.401 local terms energy: -67.715907 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -221.470322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.470322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.470322 (E_RNA) where: Base-Base interactions energy: -151.349 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.035 local terms energy: -70.086590 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -18.361 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -183.928068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.928068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.928068 (E_RNA) where: Base-Base interactions energy: -110.206 where: short stacking energy: -48.563 Base-Backbone interact. energy: 1.634 local terms energy: -75.355304 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -94.340656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.340656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.340656 (E_RNA) where: Base-Base interactions energy: -29.361 where: short stacking energy: -28.407 Base-Backbone interact. energy: -2.050 local terms energy: -62.929957 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -140.197121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.197121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.197121 (E_RNA) where: Base-Base interactions energy: -74.279 where: short stacking energy: -37.953 Base-Backbone interact. energy: 0.550 local terms energy: -66.468535 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -92.559759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.559759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.559759 (E_RNA) where: Base-Base interactions energy: -28.912 where: short stacking energy: -20.779 Base-Backbone interact. energy: -0.910 local terms energy: -62.737864 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -93.927457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.927457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.927457 (E_RNA) where: Base-Base interactions energy: -32.627 where: short stacking energy: -25.685 Base-Backbone interact. energy: -0.310 local terms energy: -60.990977 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -249.154256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.154256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.154256 (E_RNA) where: Base-Base interactions energy: -163.843 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.461 local terms energy: -84.849878 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -235.515989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.515989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.515989 (E_RNA) where: Base-Base interactions energy: -147.428 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.198 local terms energy: -87.889269 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -230.913517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.913517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.913517 (E_RNA) where: Base-Base interactions energy: -140.665 where: short stacking energy: -69.841 Base-Backbone interact. energy: -0.033 local terms energy: -90.215350 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -23.298 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -213.110216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.110216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.110216 (E_RNA) where: Base-Base interactions energy: -134.028 where: short stacking energy: -55.998 Base-Backbone interact. energy: -0.848 local terms energy: -78.234987 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -181.633790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.633790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.633790 (E_RNA) where: Base-Base interactions energy: -113.292 where: short stacking energy: -49.957 Base-Backbone interact. energy: -1.161 local terms energy: -67.180863 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -11.144 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -210.149041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.149041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.149041 (E_RNA) where: Base-Base interactions energy: -129.123 where: short stacking energy: -50.054 Base-Backbone interact. energy: 0.393 local terms energy: -81.419585 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -150.686637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.686637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.686637 (E_RNA) where: Base-Base interactions energy: -86.625 where: short stacking energy: -43.059 Base-Backbone interact. energy: -0.134 local terms energy: -63.927966 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -158.085836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.085836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.085836 (E_RNA) where: Base-Base interactions energy: -90.512 where: short stacking energy: -45.247 Base-Backbone interact. energy: -0.201 local terms energy: -67.372649 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -97.922589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.922589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.922589 (E_RNA) where: Base-Base interactions energy: -32.089 where: short stacking energy: -28.107 Base-Backbone interact. energy: 0.068 local terms energy: -65.901791 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -81.278782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.278782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.278782 (E_RNA) where: Base-Base interactions energy: -26.661 where: short stacking energy: -20.434 Base-Backbone interact. energy: -0.030 local terms energy: -54.587368 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -258.238148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.238148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.238148 (E_RNA) where: Base-Base interactions energy: -173.799 where: short stacking energy: -70.691 Base-Backbone interact. energy: -0.669 local terms energy: -83.770688 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -238.881576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.881576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.881576 (E_RNA) where: Base-Base interactions energy: -156.160 where: short stacking energy: -76.932 Base-Backbone interact. energy: -1.038 local terms energy: -81.683800 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -242.685741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.685741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.685741 (E_RNA) where: Base-Base interactions energy: -159.583 where: short stacking energy: -59.566 Base-Backbone interact. energy: -0.259 local terms energy: -82.843960 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -19.262 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -186.508910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.508910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.508910 (E_RNA) where: Base-Base interactions energy: -117.074 where: short stacking energy: -55.033 Base-Backbone interact. energy: -0.732 local terms energy: -68.703019 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -8.301 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -219.847518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.847518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.847518 (E_RNA) where: Base-Base interactions energy: -150.539 where: short stacking energy: -62.439 Base-Backbone interact. energy: -0.204 local terms energy: -69.104527 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -163.083468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.083468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.083468 (E_RNA) where: Base-Base interactions energy: -100.505 where: short stacking energy: -42.977 Base-Backbone interact. energy: -0.136 local terms energy: -62.442405 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -204.416861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.416861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.416861 (E_RNA) where: Base-Base interactions energy: -133.870 where: short stacking energy: -54.070 Base-Backbone interact. energy: -0.019 local terms energy: -70.527984 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -3.062 tors. eta vs tors. theta energy: -13.206 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -162.979587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.979587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.979587 (E_RNA) where: Base-Base interactions energy: -88.435 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.838 local terms energy: -73.706316 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -100.056211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.056211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.056211 (E_RNA) where: Base-Base interactions energy: -37.470 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.084 local terms energy: -62.502771 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -83.387321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.387321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.387321 (E_RNA) where: Base-Base interactions energy: -29.828 where: short stacking energy: -19.646 Base-Backbone interact. energy: -0.304 local terms energy: -53.255566 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -244.058551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.058551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.058551 (E_RNA) where: Base-Base interactions energy: -161.156 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.174 local terms energy: -82.728747 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -230.681644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.681644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.681644 (E_RNA) where: Base-Base interactions energy: -148.132 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.302 local terms energy: -82.247301 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -217.318145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.318145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.318145 (E_RNA) where: Base-Base interactions energy: -140.501 where: short stacking energy: -58.006 Base-Backbone interact. energy: -1.074 local terms energy: -75.743704 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -184.598665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.598665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.598665 (E_RNA) where: Base-Base interactions energy: -108.040 where: short stacking energy: -48.767 Base-Backbone interact. energy: -0.097 local terms energy: -76.461581 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -223.197219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.197219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.197219 (E_RNA) where: Base-Base interactions energy: -153.067 where: short stacking energy: -60.371 Base-Backbone interact. energy: -1.540 local terms energy: -68.590856 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -14.496 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -147.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.550251 (E_RNA) where: Base-Base interactions energy: -90.195 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.374 local terms energy: -56.980932 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: 2.770 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -201.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.841637 (E_RNA) where: Base-Base interactions energy: -133.642 where: short stacking energy: -53.594 Base-Backbone interact. energy: 2.013 local terms energy: -70.212513 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -140.083749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.083749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.083749 (E_RNA) where: Base-Base interactions energy: -74.360 where: short stacking energy: -30.482 Base-Backbone interact. energy: 0.015 local terms energy: -65.739135 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -95.646879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.646879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.646879 (E_RNA) where: Base-Base interactions energy: -33.386 where: short stacking energy: -33.386 Base-Backbone interact. energy: -0.104 local terms energy: -62.156496 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -76.467405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.467405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.467405 (E_RNA) where: Base-Base interactions energy: -23.583 where: short stacking energy: -16.529 Base-Backbone interact. energy: -0.270 local terms energy: -52.615235 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -6.565 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -241.169820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.169820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.169820 (E_RNA) where: Base-Base interactions energy: -154.674 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.574 local terms energy: -85.921580 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -235.874106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.874106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.874106 (E_RNA) where: Base-Base interactions energy: -156.503 where: short stacking energy: -67.867 Base-Backbone interact. energy: 0.624 local terms energy: -79.995144 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -234.423781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.423781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.423781 (E_RNA) where: Base-Base interactions energy: -150.925 where: short stacking energy: -65.368 Base-Backbone interact. energy: 0.574 local terms energy: -84.072594 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -19.058 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -215.820554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.820554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.820554 (E_RNA) where: Base-Base interactions energy: -140.688 where: short stacking energy: -51.946 Base-Backbone interact. energy: -0.865 local terms energy: -74.267157 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -179.119959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.119959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.119959 (E_RNA) where: Base-Base interactions energy: -105.476 where: short stacking energy: -56.878 Base-Backbone interact. energy: -0.025 local terms energy: -73.619711 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -205.521491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.521491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.521491 (E_RNA) where: Base-Base interactions energy: -134.684 where: short stacking energy: -50.774 Base-Backbone interact. energy: -1.192 local terms energy: -69.644678 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -154.705401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.705401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.705401 (E_RNA) where: Base-Base interactions energy: -88.821 where: short stacking energy: -46.705 Base-Backbone interact. energy: -0.177 local terms energy: -65.707248 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -141.994034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.994034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.994034 (E_RNA) where: Base-Base interactions energy: -89.798 where: short stacking energy: -35.984 Base-Backbone interact. energy: -0.816 local terms energy: -51.379831 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -5.495 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: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -85.206489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.206489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.206489 (E_RNA) where: Base-Base interactions energy: -30.043 where: short stacking energy: -21.156 Base-Backbone interact. energy: -0.318 local terms energy: -54.844776 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -81.808980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.808980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.808980 (E_RNA) where: Base-Base interactions energy: -34.302 where: short stacking energy: -18.177 Base-Backbone interact. energy: -0.251 local terms energy: -47.255606 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -4.753 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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -238.887546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.887546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.887546 (E_RNA) where: Base-Base interactions energy: -159.656 where: short stacking energy: -65.370 Base-Backbone interact. energy: 0.132 local terms energy: -79.363489 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -14.677 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -242.202116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.202116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.202116 (E_RNA) where: Base-Base interactions energy: -161.064 where: short stacking energy: -69.140 Base-Backbone interact. energy: -0.185 local terms energy: -80.953639 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -19.241 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -227.701847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.701847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.701847 (E_RNA) where: Base-Base interactions energy: -148.438 where: short stacking energy: -66.572 Base-Backbone interact. energy: -0.223 local terms energy: -79.040240 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -236.258596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.258596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.258596 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -61.833 Base-Backbone interact. energy: -0.162 local terms energy: -80.644494 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -220.613756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.613756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.613756 (E_RNA) where: Base-Base interactions energy: -150.135 where: short stacking energy: -56.984 Base-Backbone interact. energy: -0.289 local terms energy: -70.189277 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -174.812860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.812860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.812860 (E_RNA) where: Base-Base interactions energy: -102.907 where: short stacking energy: -42.071 Base-Backbone interact. energy: -0.214 local terms energy: -71.692681 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -96.750752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.750752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.750752 (E_RNA) where: Base-Base interactions energy: -31.003 where: short stacking energy: -31.003 Base-Backbone interact. energy: -0.154 local terms energy: -65.593029 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -138.743759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.743759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.743759 (E_RNA) where: Base-Base interactions energy: -83.566 where: short stacking energy: -34.894 Base-Backbone interact. energy: 5.467 local terms energy: -60.644658 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -10.803 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: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -82.808235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.808235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.808235 (E_RNA) where: Base-Base interactions energy: -22.985 where: short stacking energy: -22.969 Base-Backbone interact. energy: -0.005 local terms energy: -59.818311 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: 2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -84.187998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.187998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.187998 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -25.950 Base-Backbone interact. energy: -0.603 local terms energy: -51.501160 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -249.477997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.477997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.477997 (E_RNA) where: Base-Base interactions energy: -159.743 where: short stacking energy: -62.984 Base-Backbone interact. energy: -0.002 local terms energy: -89.733627 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -226.890819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.890819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.890819 (E_RNA) where: Base-Base interactions energy: -151.477 where: short stacking energy: -63.178 Base-Backbone interact. energy: -1.114 local terms energy: -74.299968 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -223.819429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.819429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.819429 (E_RNA) where: Base-Base interactions energy: -140.157 where: short stacking energy: -60.823 Base-Backbone interact. energy: -0.198 local terms energy: -83.463956 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -18.574 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -243.853895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.853895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.853895 (E_RNA) where: Base-Base interactions energy: -157.665 where: short stacking energy: -72.457 Base-Backbone interact. energy: -0.185 local terms energy: -86.003449 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.238 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -203.898588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.898588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.898588 (E_RNA) where: Base-Base interactions energy: -130.525 where: short stacking energy: -52.711 Base-Backbone interact. energy: -1.758 local terms energy: -71.614964 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -178.165730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.165730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.165730 (E_RNA) where: Base-Base interactions energy: -111.781 where: short stacking energy: -56.540 Base-Backbone interact. energy: -0.022 local terms energy: -66.362550 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -96.440295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.440295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.440295 (E_RNA) where: Base-Base interactions energy: -32.833 where: short stacking energy: -32.833 Base-Backbone interact. energy: -0.088 local terms energy: -63.518536 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -7.248 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -89.144314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.144314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.144314 (E_RNA) where: Base-Base interactions energy: -33.895 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.031 local terms energy: -55.218043 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -9.639 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -99.561289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.561289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.561289 (E_RNA) where: Base-Base interactions energy: -53.809 where: short stacking energy: -29.777 Base-Backbone interact. energy: -0.165 local terms energy: -45.587309 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: 4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -81.210978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.210978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.210978 (E_RNA) where: Base-Base interactions energy: -25.623 where: short stacking energy: -25.623 Base-Backbone interact. energy: -0.260 local terms energy: -55.327420 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -3.277 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -234.390740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.390740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.390740 (E_RNA) where: Base-Base interactions energy: -146.296 where: short stacking energy: -61.150 Base-Backbone interact. energy: -0.015 local terms energy: -88.079900 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -14.920 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -219.320403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.320403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.320403 (E_RNA) where: Base-Base interactions energy: -141.277 where: short stacking energy: -55.947 Base-Backbone interact. energy: -0.493 local terms energy: -77.550868 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -12.285 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -238.439200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.439200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.439200 (E_RNA) where: Base-Base interactions energy: -156.127 where: short stacking energy: -70.318 Base-Backbone interact. energy: -0.186 local terms energy: -82.126703 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -217.110381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.110381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.110381 (E_RNA) where: Base-Base interactions energy: -148.742 where: short stacking energy: -62.065 Base-Backbone interact. energy: 1.059 local terms energy: -69.427674 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -4.248 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -179.412583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.412583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.412583 (E_RNA) where: Base-Base interactions energy: -113.175 where: short stacking energy: -63.056 Base-Backbone interact. energy: -0.125 local terms energy: -66.111975 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -11.535 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -196.144702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.144702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.144702 (E_RNA) where: Base-Base interactions energy: -132.863 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.038 local terms energy: -63.243681 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -1.376 tors. eta vs tors. theta energy: -15.293 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: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -107.772913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.772913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.772913 (E_RNA) where: Base-Base interactions energy: -52.063 where: short stacking energy: -39.898 Base-Backbone interact. energy: -0.023 local terms energy: -55.686842 where: bonds (distance) C4'-P energy: -8.591 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -84.243513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.243513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.243513 (E_RNA) where: Base-Base interactions energy: -22.758 where: short stacking energy: -22.499 Base-Backbone interact. energy: -0.208 local terms energy: -61.277070 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -0.409 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -87.876305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.876305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.876305 (E_RNA) where: Base-Base interactions energy: -39.924 where: short stacking energy: -26.668 Base-Backbone interact. energy: -0.068 local terms energy: -47.884488 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -9.148 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -77.985983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.985983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.985983 (E_RNA) where: Base-Base interactions energy: -29.377 where: short stacking energy: -26.441 Base-Backbone interact. energy: -0.327 local terms energy: -48.282033 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -3.731 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -239.776646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.776646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.776646 (E_RNA) where: Base-Base interactions energy: -156.271 where: short stacking energy: -64.585 Base-Backbone interact. energy: -0.102 local terms energy: -83.403847 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -243.480937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.480937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.480937 (E_RNA) where: Base-Base interactions energy: -174.296 where: short stacking energy: -58.708 Base-Backbone interact. energy: -0.136 local terms energy: -69.048150 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -219.700554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.700554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.700554 (E_RNA) where: Base-Base interactions energy: -146.737 where: short stacking energy: -52.213 Base-Backbone interact. energy: -0.123 local terms energy: -72.840139 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -167.777618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.777618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.777618 (E_RNA) where: Base-Base interactions energy: -98.821 where: short stacking energy: -54.848 Base-Backbone interact. energy: 0.037 local terms energy: -68.992834 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -213.574099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.574099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.574099 (E_RNA) where: Base-Base interactions energy: -142.077 where: short stacking energy: -60.673 Base-Backbone interact. energy: 1.330 local terms energy: -72.826935 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -204.533430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.533430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.533430 (E_RNA) where: Base-Base interactions energy: -124.280 where: short stacking energy: -51.714 Base-Backbone interact. energy: -0.204 local terms energy: -80.049153 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -96.786595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.786595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.786595 (E_RNA) where: Base-Base interactions energy: -30.036 where: short stacking energy: -26.841 Base-Backbone interact. energy: -0.028 local terms energy: -66.722695 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -100.910166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.910166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.910166 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.146 local terms energy: -67.643231 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -94.950003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.950003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.950003 (E_RNA) where: Base-Base interactions energy: -35.865 where: short stacking energy: -35.865 Base-Backbone interact. energy: 0.123 local terms energy: -59.208139 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -108.797246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.797246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.797246 (E_RNA) where: Base-Base interactions energy: -43.245 where: short stacking energy: -32.605 Base-Backbone interact. energy: -0.197 local terms energy: -65.355844 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -252.088558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.088558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.088558 (E_RNA) where: Base-Base interactions energy: -162.582 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.009 local terms energy: -89.497531 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -245.981222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.981222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.981222 (E_RNA) where: Base-Base interactions energy: -155.921 where: short stacking energy: -77.306 Base-Backbone interact. energy: 0.180 local terms energy: -90.240527 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -15.687 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: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -184.222439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.222439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.222439 (E_RNA) where: Base-Base interactions energy: -116.727 where: short stacking energy: -41.727 Base-Backbone interact. energy: -0.125 local terms energy: -67.369833 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -228.580730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.580730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.580730 (E_RNA) where: Base-Base interactions energy: -148.730 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.661 local terms energy: -79.190052 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -216.320149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.320149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.320149 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -44.944 Base-Backbone interact. energy: -0.430 local terms energy: -77.620624 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -200.752210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.752210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.752210 (E_RNA) where: Base-Base interactions energy: -135.302 where: short stacking energy: -51.530 Base-Backbone interact. energy: -0.713 local terms energy: -64.737043 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -96.828786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.828786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.828786 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.472 local terms energy: -56.606583 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -5.628 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -94.444121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444121 (E_RNA) where: Base-Base interactions energy: -40.865 where: short stacking energy: -27.162 Base-Backbone interact. energy: -0.161 local terms energy: -53.417850 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -80.883916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.883916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.883916 (E_RNA) where: Base-Base interactions energy: -24.119 where: short stacking energy: -20.019 Base-Backbone interact. energy: -0.276 local terms energy: -56.488975 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -83.971109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.971109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.971109 (E_RNA) where: Base-Base interactions energy: -26.537 where: short stacking energy: -26.537 Base-Backbone interact. energy: -0.128 local terms energy: -57.306643 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -7.677 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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -254.061715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.061715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.061715 (E_RNA) where: Base-Base interactions energy: -173.805 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.020 local terms energy: -80.236582 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -237.676194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.676194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.676194 (E_RNA) where: Base-Base interactions energy: -156.360 where: short stacking energy: -63.356 Base-Backbone interact. energy: -0.074 local terms energy: -81.242163 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.524 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: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -177.690539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.690539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.690539 (E_RNA) where: Base-Base interactions energy: -95.318 where: short stacking energy: -51.413 Base-Backbone interact. energy: 0.151 local terms energy: -82.523636 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -235.983378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.983378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.983378 (E_RNA) where: Base-Base interactions energy: -157.224 where: short stacking energy: -51.646 Base-Backbone interact. energy: -0.384 local terms energy: -78.375252 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -13.581 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -218.047757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047757 (E_RNA) where: Base-Base interactions energy: -136.832 where: short stacking energy: -56.459 Base-Backbone interact. energy: -0.936 local terms energy: -80.279475 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -203.218131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.218131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.218131 (E_RNA) where: Base-Base interactions energy: -129.083 where: short stacking energy: -51.478 Base-Backbone interact. energy: -0.476 local terms energy: -73.658997 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -105.810524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.810524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.810524 (E_RNA) where: Base-Base interactions energy: -42.335 where: short stacking energy: -41.861 Base-Backbone interact. energy: -0.335 local terms energy: -63.140854 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -104.242477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.242477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.242477 (E_RNA) where: Base-Base interactions energy: -39.777 where: short stacking energy: -39.777 Base-Backbone interact. energy: -0.731 local terms energy: -63.734618 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -83.169233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.169233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.169233 (E_RNA) where: Base-Base interactions energy: -30.025 where: short stacking energy: -20.896 Base-Backbone interact. energy: 0.782 local terms energy: -53.926547 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -80.945363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.945363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.945363 (E_RNA) where: Base-Base interactions energy: -28.651 where: short stacking energy: -19.156 Base-Backbone interact. energy: -0.868 local terms energy: -51.426403 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -9.067 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: 1.427 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: 270 Temperature: 0.900000 Total energy: -252.798040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.798040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.798040 (E_RNA) where: Base-Base interactions energy: -173.482 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.078 local terms energy: -79.238385 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -236.082577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.082577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.082577 (E_RNA) where: Base-Base interactions energy: -152.591 where: short stacking energy: -63.085 Base-Backbone interact. energy: -0.101 local terms energy: -83.390644 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -242.424939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.424939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.424939 (E_RNA) where: Base-Base interactions energy: -160.061 where: short stacking energy: -59.822 Base-Backbone interact. energy: -0.767 local terms energy: -81.596948 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -162.367828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.367828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.367828 (E_RNA) where: Base-Base interactions energy: -94.489 where: short stacking energy: -42.917 Base-Backbone interact. energy: -0.127 local terms energy: -67.752285 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -212.089040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.089040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.089040 (E_RNA) where: Base-Base interactions energy: -137.589 where: short stacking energy: -55.098 Base-Backbone interact. energy: -2.169 local terms energy: -72.330608 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -220.225065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.225065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.225065 (E_RNA) where: Base-Base interactions energy: -144.509 where: short stacking energy: -57.907 Base-Backbone interact. energy: -0.208 local terms energy: -75.507837 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -90.959353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.959353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.959353 (E_RNA) where: Base-Base interactions energy: -35.487 where: short stacking energy: -22.645 Base-Backbone interact. energy: -0.511 local terms energy: -54.961206 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -87.304651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.304651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.304651 (E_RNA) where: Base-Base interactions energy: -25.299 where: short stacking energy: -24.892 Base-Backbone interact. energy: 4.639 local terms energy: -66.644919 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -76.368721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.368721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.368721 (E_RNA) where: Base-Base interactions energy: -25.095 where: short stacking energy: -13.499 Base-Backbone interact. energy: 1.946 local terms energy: -53.220080 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: 3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -77.765054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.765054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.765054 (E_RNA) where: Base-Base interactions energy: -25.776 where: short stacking energy: -14.701 Base-Backbone interact. energy: -0.210 local terms energy: -51.779790 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -8.476 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -251.914863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.914863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.914863 (E_RNA) where: Base-Base interactions energy: -169.454 where: short stacking energy: -72.244 Base-Backbone interact. energy: -0.092 local terms energy: -82.368944 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -259.292395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.292395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.292395 (E_RNA) where: Base-Base interactions energy: -176.289 where: short stacking energy: -64.617 Base-Backbone interact. energy: -0.338 local terms energy: -82.665874 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -231.965668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.965668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.965668 (E_RNA) where: Base-Base interactions energy: -149.352 where: short stacking energy: -57.040 Base-Backbone interact. energy: -0.737 local terms energy: -81.876415 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -20.610 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -217.580246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.580246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.580246 (E_RNA) where: Base-Base interactions energy: -143.052 where: short stacking energy: -59.214 Base-Backbone interact. energy: -0.155 local terms energy: -74.373700 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -11.239 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: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -159.904946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.904946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.904946 (E_RNA) where: Base-Base interactions energy: -88.438 where: short stacking energy: -48.083 Base-Backbone interact. energy: -0.098 local terms energy: -71.369215 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -8.279 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -227.061373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.061373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.061373 (E_RNA) where: Base-Base interactions energy: -145.961 where: short stacking energy: -51.808 Base-Backbone interact. energy: -0.117 local terms energy: -80.983562 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -15.690 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -100.971106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.971106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.971106 (E_RNA) where: Base-Base interactions energy: -40.458 where: short stacking energy: -36.044 Base-Backbone interact. energy: -0.103 local terms energy: -60.410348 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -6.138 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -86.273473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.273473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.273473 (E_RNA) where: Base-Base interactions energy: -27.135 where: short stacking energy: -22.710 Base-Backbone interact. energy: -0.065 local terms energy: -59.072609 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -80.202526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.202526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.202526 (E_RNA) where: Base-Base interactions energy: -30.181 where: short stacking energy: -25.815 Base-Backbone interact. energy: -0.045 local terms energy: -49.976241 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -10.739 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -84.203384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.203384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.203384 (E_RNA) where: Base-Base interactions energy: -25.631 where: short stacking energy: -19.594 Base-Backbone interact. energy: -0.554 local terms energy: -58.018672 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -254.309401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.309401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.309401 (E_RNA) where: Base-Base interactions energy: -172.503 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.333 local terms energy: -81.473420 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -251.914942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.914942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.914942 (E_RNA) where: Base-Base interactions energy: -167.519 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.670 local terms energy: -83.725522 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -16.024 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -225.166833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.166833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.166833 (E_RNA) where: Base-Base interactions energy: -150.563 where: short stacking energy: -68.431 Base-Backbone interact. energy: -0.136 local terms energy: -74.467392 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -8.142 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -213.035641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.035641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.035641 (E_RNA) where: Base-Base interactions energy: -142.274 where: short stacking energy: -52.361 Base-Backbone interact. energy: -1.076 local terms energy: -69.685283 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -11.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -224.227712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.227712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.227712 (E_RNA) where: Base-Base interactions energy: -147.196 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.110 local terms energy: -76.921171 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -162.437949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.437949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.437949 (E_RNA) where: Base-Base interactions energy: -101.112 where: short stacking energy: -48.037 Base-Backbone interact. energy: 0.096 local terms energy: -61.422182 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -3.538 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -94.985511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.985511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.985511 (E_RNA) where: Base-Base interactions energy: -32.538 where: short stacking energy: -32.538 Base-Backbone interact. energy: -0.226 local terms energy: -62.221922 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -101.657459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.657459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.657459 (E_RNA) where: Base-Base interactions energy: -37.801 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.104 local terms energy: -63.751810 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -85.673441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.673441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.673441 (E_RNA) where: Base-Base interactions energy: -37.206 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.132 local terms energy: -48.335454 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -84.953573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.953573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.953573 (E_RNA) where: Base-Base interactions energy: -29.470 where: short stacking energy: -25.540 Base-Backbone interact. energy: 0.097 local terms energy: -55.580953 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -254.690818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.690818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.690818 (E_RNA) where: Base-Base interactions energy: -169.920 where: short stacking energy: -59.178 Base-Backbone interact. energy: -0.386 local terms energy: -84.384254 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -14.666 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -251.474884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.474884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.474884 (E_RNA) where: Base-Base interactions energy: -173.709 where: short stacking energy: -72.032 Base-Backbone interact. energy: 0.805 local terms energy: -78.571277 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -238.857948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.857948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.857948 (E_RNA) where: Base-Base interactions energy: -159.144 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.091 local terms energy: -79.623065 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -216.285349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.285349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.285349 (E_RNA) where: Base-Base interactions energy: -137.367 where: short stacking energy: -50.010 Base-Backbone interact. energy: -0.448 local terms energy: -78.471033 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -220.797799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.797799 (E_RNA) where: Base-Base interactions energy: -146.243 where: short stacking energy: -60.830 Base-Backbone interact. energy: -0.265 local terms energy: -74.290322 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -5.351 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -101.017097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.017097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.017097 (E_RNA) where: Base-Base interactions energy: -33.102 where: short stacking energy: -24.514 Base-Backbone interact. energy: -0.149 local terms energy: -67.766042 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -151.181126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.181126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.181126 (E_RNA) where: Base-Base interactions energy: -89.136 where: short stacking energy: -38.158 Base-Backbone interact. energy: -0.283 local terms energy: -61.761747 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -83.673493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.673493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.673493 (E_RNA) where: Base-Base interactions energy: -42.814 where: short stacking energy: -21.015 Base-Backbone interact. energy: -0.239 local terms energy: -40.620295 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: 2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -94.095829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.095829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.095829 (E_RNA) where: Base-Base interactions energy: -27.149 where: short stacking energy: -20.752 Base-Backbone interact. energy: -0.351 local terms energy: -66.595477 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: 0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -76.282756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.282756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.282756 (E_RNA) where: Base-Base interactions energy: -24.852 where: short stacking energy: -22.208 Base-Backbone interact. energy: -0.068 local terms energy: -51.362417 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -6.382 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -258.919637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.919637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.919637 (E_RNA) where: Base-Base interactions energy: -166.186 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.361 local terms energy: -92.372614 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -24.022 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -252.538697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.538697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.538697 (E_RNA) where: Base-Base interactions energy: -170.572 where: short stacking energy: -65.927 Base-Backbone interact. energy: -0.161 local terms energy: -81.805556 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -10.372 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: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -232.578167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.578167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.578167 (E_RNA) where: Base-Base interactions energy: -151.423 where: short stacking energy: -61.686 Base-Backbone interact. energy: -0.001 local terms energy: -81.153971 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -229.852339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.852339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.852339 (E_RNA) where: Base-Base interactions energy: -148.972 where: short stacking energy: -65.076 Base-Backbone interact. energy: -0.062 local terms energy: -80.818501 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -17.434 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: 274 Temperature: 1.100000 Total energy: -220.781442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.781442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.781442 (E_RNA) where: Base-Base interactions energy: -150.919 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.037 local terms energy: -69.825491 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -104.050124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.050124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.050124 (E_RNA) where: Base-Base interactions energy: -36.308 where: short stacking energy: -34.959 Base-Backbone interact. energy: -0.162 local terms energy: -67.580579 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -157.733316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.733316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.733316 (E_RNA) where: Base-Base interactions energy: -91.640 where: short stacking energy: -48.016 Base-Backbone interact. energy: 0.009 local terms energy: -66.101722 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -85.314878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.314878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.314878 (E_RNA) where: Base-Base interactions energy: -26.789 where: short stacking energy: -22.907 Base-Backbone interact. energy: -0.496 local terms energy: -58.030138 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: 0.825 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -93.626748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.626748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.626748 (E_RNA) where: Base-Base interactions energy: -34.447 where: short stacking energy: -29.109 Base-Backbone interact. energy: -0.199 local terms energy: -58.980277 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -86.295737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.295737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.295737 (E_RNA) where: Base-Base interactions energy: -31.850 where: short stacking energy: -19.629 Base-Backbone interact. energy: -0.795 local terms energy: -53.651498 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -4.733 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -252.576931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.576931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.576931 (E_RNA) where: Base-Base interactions energy: -171.352 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.140 local terms energy: -81.085814 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -18.739 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -247.277785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.277785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.277785 (E_RNA) where: Base-Base interactions energy: -165.139 where: short stacking energy: -61.381 Base-Backbone interact. energy: -0.286 local terms energy: -81.851936 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -208.539790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.539790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.539790 (E_RNA) where: Base-Base interactions energy: -134.767 where: short stacking energy: -60.035 Base-Backbone interact. energy: -0.034 local terms energy: -73.738813 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -9.436 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -17.210 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -221.212934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.212934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.212934 (E_RNA) where: Base-Base interactions energy: -144.237 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.036 local terms energy: -76.940470 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -208.656352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.656352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.656352 (E_RNA) where: Base-Base interactions energy: -134.892 where: short stacking energy: -51.005 Base-Backbone interact. energy: -0.486 local terms energy: -73.278348 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -173.661956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.661956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.661956 (E_RNA) where: Base-Base interactions energy: -109.638 where: short stacking energy: -38.325 Base-Backbone interact. energy: -0.416 local terms energy: -63.607831 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -150.107503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.107503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.107503 (E_RNA) where: Base-Base interactions energy: -86.568 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.111 local terms energy: -63.427652 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -4.194 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -100.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.988098 (E_RNA) where: Base-Base interactions energy: -38.218 where: short stacking energy: -29.116 Base-Backbone interact. energy: -0.088 local terms energy: -62.681485 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -85.974361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.974361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.974361 (E_RNA) where: Base-Base interactions energy: -28.961 where: short stacking energy: -28.961 Base-Backbone interact. energy: 1.132 local terms energy: -58.145974 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -82.765058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.765058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.765058 (E_RNA) where: Base-Base interactions energy: -44.011 where: short stacking energy: -14.821 Base-Backbone interact. energy: -1.127 local terms energy: -37.627178 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -2.171 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -261.840510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.840510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.840510 (E_RNA) where: Base-Base interactions energy: -180.451 where: short stacking energy: -63.018 Base-Backbone interact. energy: -0.354 local terms energy: -81.035827 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -247.996919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.996919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.996919 (E_RNA) where: Base-Base interactions energy: -169.337 where: short stacking energy: -58.321 Base-Backbone interact. energy: -1.297 local terms energy: -77.363173 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -210.682278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.682278 (E_RNA) where: Base-Base interactions energy: -134.060 where: short stacking energy: -45.630 Base-Backbone interact. energy: -0.590 local terms energy: -76.032110 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -208.424629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.424629 (E_RNA) where: Base-Base interactions energy: -131.646 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.180 local terms energy: -76.598546 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -13.722 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -195.226688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.226688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.226688 (E_RNA) where: Base-Base interactions energy: -107.484 where: short stacking energy: -53.625 Base-Backbone interact. energy: -0.015 local terms energy: -87.728125 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -209.326819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.326819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.326819 (E_RNA) where: Base-Base interactions energy: -125.155 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.100 local terms energy: -84.071302 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -147.988493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.988493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.988493 (E_RNA) where: Base-Base interactions energy: -88.457 where: short stacking energy: -40.325 Base-Backbone interact. energy: -0.143 local terms energy: -59.388467 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -93.864748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.864748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.864748 (E_RNA) where: Base-Base interactions energy: -29.582 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.239 local terms energy: -64.043560 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -90.060045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.060045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.060045 (E_RNA) where: Base-Base interactions energy: -33.831 where: short stacking energy: -22.354 Base-Backbone interact. energy: -0.088 local terms energy: -56.141276 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -89.565364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.565364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.565364 (E_RNA) where: Base-Base interactions energy: -27.351 where: short stacking energy: -25.952 Base-Backbone interact. energy: -1.012 local terms energy: -61.201849 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -0.207 tors. eta vs tors. theta energy: -8.098 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -264.033183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.033183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.033183 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -74.566 Base-Backbone interact. energy: -0.563 local terms energy: -78.242809 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -225.201333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.201333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.201333 (E_RNA) where: Base-Base interactions energy: -145.244 where: short stacking energy: -62.117 Base-Backbone interact. energy: -0.577 local terms energy: -79.380273 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.043 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -247.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.049558 (E_RNA) where: Base-Base interactions energy: -161.484 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.523 local terms energy: -85.042817 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -20.838 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: 277 Temperature: 1.050000 Total energy: -186.592590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.592590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.592590 (E_RNA) where: Base-Base interactions energy: -111.222 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.004 local terms energy: -75.366291 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -19.244 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -220.899011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.899011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.899011 (E_RNA) where: Base-Base interactions energy: -145.827 where: short stacking energy: -61.673 Base-Backbone interact. energy: -0.453 local terms energy: -74.618623 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -19.832 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: 277 Temperature: 1.150000 Total energy: -204.606752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.606752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.606752 (E_RNA) where: Base-Base interactions energy: -132.003 where: short stacking energy: -49.814 Base-Backbone interact. energy: -0.155 local terms energy: -72.449344 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -157.006112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.006112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.006112 (E_RNA) where: Base-Base interactions energy: -87.510 where: short stacking energy: -49.607 Base-Backbone interact. energy: 0.006 local terms energy: -69.502560 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -7.305 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -96.001442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.001442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.001442 (E_RNA) where: Base-Base interactions energy: -35.007 where: short stacking energy: -28.898 Base-Backbone interact. energy: -0.618 local terms energy: -60.377341 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -89.879844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.879844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.879844 (E_RNA) where: Base-Base interactions energy: -32.456 where: short stacking energy: -26.749 Base-Backbone interact. energy: 1.141 local terms energy: -58.565171 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -87.632213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.632213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.632213 (E_RNA) where: Base-Base interactions energy: -23.456 where: short stacking energy: -23.456 Base-Backbone interact. energy: -0.012 local terms energy: -64.163819 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -10.461 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -260.092439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.092439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.092439 (E_RNA) where: Base-Base interactions energy: -187.742 where: short stacking energy: -66.454 Base-Backbone interact. energy: -1.170 local terms energy: -71.180281 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -3.860 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -224.570849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.570849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.570849 (E_RNA) where: Base-Base interactions energy: -148.468 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.154 local terms energy: -75.948369 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -187.690361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.690361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.690361 (E_RNA) where: Base-Base interactions energy: -113.618 where: short stacking energy: -58.150 Base-Backbone interact. energy: -0.117 local terms energy: -73.955201 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -14.035 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -230.346254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.346254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.346254 (E_RNA) where: Base-Base interactions energy: -146.108 where: short stacking energy: -57.340 Base-Backbone interact. energy: -1.013 local terms energy: -83.225267 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -17.908 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -153.631536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.631536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.631536 (E_RNA) where: Base-Base interactions energy: -90.682 where: short stacking energy: -40.383 Base-Backbone interact. energy: -1.208 local terms energy: -61.741702 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -11.226 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -186.968290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.968290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.968290 (E_RNA) where: Base-Base interactions energy: -115.596 where: short stacking energy: -45.485 Base-Backbone interact. energy: -0.094 local terms energy: -71.278492 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -184.739393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.739393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.739393 (E_RNA) where: Base-Base interactions energy: -111.958 where: short stacking energy: -47.471 Base-Backbone interact. energy: -0.144 local terms energy: -72.637044 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -104.756529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.756529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.756529 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.054 local terms energy: -58.734629 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -96.283390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.283390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.283390 (E_RNA) where: Base-Base interactions energy: -32.786 where: short stacking energy: -28.202 Base-Backbone interact. energy: -0.002 local terms energy: -63.494826 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -79.451268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.451268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.451268 (E_RNA) where: Base-Base interactions energy: -30.892 where: short stacking energy: -20.719 Base-Backbone interact. energy: -0.051 local terms energy: -48.507933 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: 1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -260.685568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.685568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.685568 (E_RNA) where: Base-Base interactions energy: -177.034 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.905 local terms energy: -82.747076 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -17.828 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -229.084539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.084539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.084539 (E_RNA) where: Base-Base interactions energy: -151.916 where: short stacking energy: -57.015 Base-Backbone interact. energy: -0.309 local terms energy: -76.860034 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -6.201 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -206.872840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.872840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.872840 (E_RNA) where: Base-Base interactions energy: -129.862 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.145 local terms energy: -76.865356 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -231.818241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.818241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.818241 (E_RNA) where: Base-Base interactions energy: -151.184 where: short stacking energy: -63.942 Base-Backbone interact. energy: -0.172 local terms energy: -80.462604 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -13.697 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -169.314127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.314127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.314127 (E_RNA) where: Base-Base interactions energy: -108.262 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.308 local terms energy: -60.744286 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -189.700029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.700029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.700029 (E_RNA) where: Base-Base interactions energy: -122.718 where: short stacking energy: -50.854 Base-Backbone interact. energy: -0.690 local terms energy: -66.291736 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -9.678 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -189.070994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.070994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.070994 (E_RNA) where: Base-Base interactions energy: -120.068 where: short stacking energy: -48.232 Base-Backbone interact. energy: -0.390 local terms energy: -68.612451 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -90.484669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.484669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.484669 (E_RNA) where: Base-Base interactions energy: -40.212 where: short stacking energy: -29.865 Base-Backbone interact. energy: 0.350 local terms energy: -50.622799 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: 1.586 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -82.542548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.542548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.542548 (E_RNA) where: Base-Base interactions energy: -29.812 where: short stacking energy: -15.268 Base-Backbone interact. energy: -1.132 local terms energy: -51.599185 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -7.663 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -83.732428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.732428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.732428 (E_RNA) where: Base-Base interactions energy: -26.572 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.118 local terms energy: -57.041850 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -235.263628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.263628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.263628 (E_RNA) where: Base-Base interactions energy: -150.077 where: short stacking energy: -68.170 Base-Backbone interact. energy: -0.026 local terms energy: -85.160589 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -253.688901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.688901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.688901 (E_RNA) where: Base-Base interactions energy: -169.384 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.278 local terms energy: -84.026484 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -245.002638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.002638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.002638 (E_RNA) where: Base-Base interactions energy: -162.445 where: short stacking energy: -55.088 Base-Backbone interact. energy: -0.734 local terms energy: -81.823520 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -196.121951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.121951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.121951 (E_RNA) where: Base-Base interactions energy: -110.781 where: short stacking energy: -63.893 Base-Backbone interact. energy: -0.105 local terms energy: -85.236331 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -213.473140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.473140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.473140 (E_RNA) where: Base-Base interactions energy: -129.317 where: short stacking energy: -60.169 Base-Backbone interact. energy: -0.039 local terms energy: -84.116534 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -152.325190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.325190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.325190 (E_RNA) where: Base-Base interactions energy: -84.433 where: short stacking energy: -49.169 Base-Backbone interact. energy: -0.009 local terms energy: -67.883219 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -174.370947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.370947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.370947 (E_RNA) where: Base-Base interactions energy: -103.087 where: short stacking energy: -43.472 Base-Backbone interact. energy: -0.107 local terms energy: -71.176572 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -90.228115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.228115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.228115 (E_RNA) where: Base-Base interactions energy: -36.248 where: short stacking energy: -30.318 Base-Backbone interact. energy: 1.511 local terms energy: -55.490841 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -91.598116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.598116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.598116 (E_RNA) where: Base-Base interactions energy: -35.369 where: short stacking energy: -34.195 Base-Backbone interact. energy: -0.131 local terms energy: -56.098566 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -80.654714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.654714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.654714 (E_RNA) where: Base-Base interactions energy: -28.038 where: short stacking energy: -19.582 Base-Backbone interact. energy: -0.527 local terms energy: -52.089819 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -8.149 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -235.414421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.414421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.414421 (E_RNA) where: Base-Base interactions energy: -152.711 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.052 local terms energy: -82.651549 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -18.931 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: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -244.652421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.652421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.652421 (E_RNA) where: Base-Base interactions energy: -157.226 where: short stacking energy: -69.275 Base-Backbone interact. energy: -1.422 local terms energy: -86.004590 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -240.006662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.006662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.006662 (E_RNA) where: Base-Base interactions energy: -159.789 where: short stacking energy: -64.513 Base-Backbone interact. energy: 3.240 local terms energy: -83.456819 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -11.532 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: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -202.983730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.983730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.983730 (E_RNA) where: Base-Base interactions energy: -125.226 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.125 local terms energy: -77.632947 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -179.375079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.375079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.375079 (E_RNA) where: Base-Base interactions energy: -101.855 where: short stacking energy: -49.996 Base-Backbone interact. energy: 0.534 local terms energy: -78.053218 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -16.466 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -173.726953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.726953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.726953 (E_RNA) where: Base-Base interactions energy: -108.405 where: short stacking energy: -47.037 Base-Backbone interact. energy: -0.796 local terms energy: -64.525986 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -146.132742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.132742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.132742 (E_RNA) where: Base-Base interactions energy: -76.014 where: short stacking energy: -33.953 Base-Backbone interact. energy: -0.154 local terms energy: -69.964535 where: bonds (distance) C4'-P energy: -9.434 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -103.019705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.019705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.019705 (E_RNA) where: Base-Base interactions energy: -52.951 where: short stacking energy: -39.631 Base-Backbone interact. energy: 1.119 local terms energy: -51.188202 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -1.893 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -134.460766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.460766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.460766 (E_RNA) where: Base-Base interactions energy: -68.516 where: short stacking energy: -34.692 Base-Backbone interact. energy: 0.662 local terms energy: -66.606297 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -94.377521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.377521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.377521 (E_RNA) where: Base-Base interactions energy: -49.977 where: short stacking energy: -35.989 Base-Backbone interact. energy: 0.987 local terms energy: -45.387784 where: bonds (distance) C4'-P energy: -8.951 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -243.663919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.663919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.663919 (E_RNA) where: Base-Base interactions energy: -149.843 where: short stacking energy: -66.808 Base-Backbone interact. energy: -0.876 local terms energy: -92.945059 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -14.487 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: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -239.195863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.195863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.195863 (E_RNA) where: Base-Base interactions energy: -159.792 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.158 local terms energy: -79.245704 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -242.826123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.826123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.826123 (E_RNA) where: Base-Base interactions energy: -161.583 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.175 local terms energy: -81.068016 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -12.493 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -206.458123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.458123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.458123 (E_RNA) where: Base-Base interactions energy: -130.384 where: short stacking energy: -65.982 Base-Backbone interact. energy: -0.177 local terms energy: -75.897257 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -18.985 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -168.930940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.930940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.930940 (E_RNA) where: Base-Base interactions energy: -103.447 where: short stacking energy: -34.631 Base-Backbone interact. energy: 0.336 local terms energy: -65.820079 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -8.141 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: 282 Temperature: 1.150000 Total energy: -175.314472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.314472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.314472 (E_RNA) where: Base-Base interactions energy: -98.702 where: short stacking energy: -45.821 Base-Backbone interact. energy: -0.196 local terms energy: -76.416355 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.256 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -143.901648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.901648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.901648 (E_RNA) where: Base-Base interactions energy: -99.533 where: short stacking energy: -40.412 Base-Backbone interact. energy: -0.439 local terms energy: -43.929929 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -2.184 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -84.568640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.568640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.568640 (E_RNA) where: Base-Base interactions energy: -24.892 where: short stacking energy: -24.091 Base-Backbone interact. energy: -0.356 local terms energy: -59.320492 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: 2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -110.490477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.490477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.490477 (E_RNA) where: Base-Base interactions energy: -51.319 where: short stacking energy: -22.889 Base-Backbone interact. energy: -0.109 local terms energy: -59.061929 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: 0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -88.529514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.529514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.529514 (E_RNA) where: Base-Base interactions energy: -36.864 where: short stacking energy: -15.757 Base-Backbone interact. energy: 0.620 local terms energy: -52.285143 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: 4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -247.321724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.321724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.321724 (E_RNA) where: Base-Base interactions energy: -165.627 where: short stacking energy: -70.646 Base-Backbone interact. energy: -0.304 local terms energy: -81.390418 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -244.849551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.849551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.849551 (E_RNA) where: Base-Base interactions energy: -158.803 where: short stacking energy: -58.993 Base-Backbone interact. energy: 0.114 local terms energy: -86.160098 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -240.276826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.276826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.276826 (E_RNA) where: Base-Base interactions energy: -165.863 where: short stacking energy: -60.655 Base-Backbone interact. energy: -0.123 local terms energy: -74.290439 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -220.297936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.297936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.297936 (E_RNA) where: Base-Base interactions energy: -143.810 where: short stacking energy: -60.311 Base-Backbone interact. energy: -0.573 local terms energy: -75.915044 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -182.460868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.460868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.460868 (E_RNA) where: Base-Base interactions energy: -104.563 where: short stacking energy: -50.142 Base-Backbone interact. energy: -0.063 local terms energy: -77.834705 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -11.824 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -149.350736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.350736 (E_RNA) where: Base-Base interactions energy: -86.744 where: short stacking energy: -37.474 Base-Backbone interact. energy: -0.874 local terms energy: -61.733005 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -183.176001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.176001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.176001 (E_RNA) where: Base-Base interactions energy: -112.056 where: short stacking energy: -53.151 Base-Backbone interact. energy: 1.477 local terms energy: -72.596526 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -14.619 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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -87.312094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.312094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.312094 (E_RNA) where: Base-Base interactions energy: -29.538 where: short stacking energy: -19.295 Base-Backbone interact. energy: 0.415 local terms energy: -58.188903 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -8.765 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -87.776227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.776227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.776227 (E_RNA) where: Base-Base interactions energy: -34.944 where: short stacking energy: -29.043 Base-Backbone interact. energy: -0.510 local terms energy: -52.321657 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -83.859387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.859387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.859387 (E_RNA) where: Base-Base interactions energy: -25.957 where: short stacking energy: -20.573 Base-Backbone interact. energy: -0.928 local terms energy: -56.973856 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -248.631374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.631374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.631374 (E_RNA) where: Base-Base interactions energy: -160.296 where: short stacking energy: -73.868 Base-Backbone interact. energy: -0.166 local terms energy: -88.170196 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -244.243695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.243695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.243695 (E_RNA) where: Base-Base interactions energy: -161.869 where: short stacking energy: -67.386 Base-Backbone interact. energy: 0.755 local terms energy: -83.130116 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -217.041933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.041933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.041933 (E_RNA) where: Base-Base interactions energy: -138.972 where: short stacking energy: -62.217 Base-Backbone interact. energy: -0.116 local terms energy: -77.953859 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -241.730241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.730241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.730241 (E_RNA) where: Base-Base interactions energy: -155.611 where: short stacking energy: -58.298 Base-Backbone interact. energy: -1.254 local terms energy: -84.865168 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -19.217 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -167.741530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.741530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.741530 (E_RNA) where: Base-Base interactions energy: -97.841 where: short stacking energy: -53.570 Base-Backbone interact. energy: -0.045 local terms energy: -69.855730 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -11.432 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -112.435479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.435479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.435479 (E_RNA) where: Base-Base interactions energy: -49.480 where: short stacking energy: -35.588 Base-Backbone interact. energy: -0.209 local terms energy: -62.746420 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -180.262959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.262959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.262959 (E_RNA) where: Base-Base interactions energy: -105.155 where: short stacking energy: -47.183 Base-Backbone interact. energy: 0.285 local terms energy: -75.392934 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -12.192 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -112.659336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.659336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.659336 (E_RNA) where: Base-Base interactions energy: -47.606 where: short stacking energy: -34.649 Base-Backbone interact. energy: -0.131 local terms energy: -64.923294 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -86.899291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.899291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.899291 (E_RNA) where: Base-Base interactions energy: -31.416 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.486 local terms energy: -54.997560 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -84.691322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.691322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.691322 (E_RNA) where: Base-Base interactions energy: -27.240 where: short stacking energy: -23.196 Base-Backbone interact. energy: -0.636 local terms energy: -56.815692 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -7.032 flat angles P-C4'-P energy: -14.252 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: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -251.407229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.407229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.407229 (E_RNA) where: Base-Base interactions energy: -164.452 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.025 local terms energy: -86.930275 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -241.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.155766 (E_RNA) where: Base-Base interactions energy: -156.815 where: short stacking energy: -66.570 Base-Backbone interact. energy: -0.049 local terms energy: -84.291894 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -217.433442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.433442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.433442 (E_RNA) where: Base-Base interactions energy: -131.744 where: short stacking energy: -66.617 Base-Backbone interact. energy: -0.230 local terms energy: -85.459512 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -235.663562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.663562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.663562 (E_RNA) where: Base-Base interactions energy: -156.366 where: short stacking energy: -67.203 Base-Backbone interact. energy: 0.266 local terms energy: -79.562955 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -19.908 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -167.852620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.852620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.852620 (E_RNA) where: Base-Base interactions energy: -94.681 where: short stacking energy: -50.914 Base-Backbone interact. energy: -0.067 local terms energy: -73.105112 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -157.856756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.856756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.856756 (E_RNA) where: Base-Base interactions energy: -86.613 where: short stacking energy: -46.866 Base-Backbone interact. energy: -0.087 local terms energy: -71.156767 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -103.316038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.316038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.316038 (E_RNA) where: Base-Base interactions energy: -47.450 where: short stacking energy: -31.291 Base-Backbone interact. energy: -0.042 local terms energy: -55.823846 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -7.261 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: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -94.729317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.729317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.729317 (E_RNA) where: Base-Base interactions energy: -36.027 where: short stacking energy: -28.762 Base-Backbone interact. energy: 2.019 local terms energy: -60.721621 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -86.498149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.498149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.498149 (E_RNA) where: Base-Base interactions energy: -28.094 where: short stacking energy: -16.828 Base-Backbone interact. energy: 0.876 local terms energy: -59.279718 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -82.146680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.146680 (E_RNA) where: Base-Base interactions energy: -28.021 where: short stacking energy: -17.759 Base-Backbone interact. energy: -0.128 local terms energy: -53.998099 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: 3.719 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -250.467791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.467791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.467791 (E_RNA) where: Base-Base interactions energy: -165.231 where: short stacking energy: -73.504 Base-Backbone interact. energy: 0.023 local terms energy: -85.259848 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -16.666 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -242.662046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.662046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.662046 (E_RNA) where: Base-Base interactions energy: -152.962 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.416 local terms energy: -89.284372 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -223.350272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.350272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.350272 (E_RNA) where: Base-Base interactions energy: -143.598 where: short stacking energy: -65.186 Base-Backbone interact. energy: 0.219 local terms energy: -79.971509 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -19.480 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -221.174248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.174248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.174248 (E_RNA) where: Base-Base interactions energy: -145.501 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.020 local terms energy: -75.653001 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -161.842272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.842272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.842272 (E_RNA) where: Base-Base interactions energy: -95.888 where: short stacking energy: -50.669 Base-Backbone interact. energy: 0.342 local terms energy: -66.296091 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -10.529 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: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -182.050137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.050137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.050137 (E_RNA) where: Base-Base interactions energy: -105.209 where: short stacking energy: -54.391 Base-Backbone interact. energy: -0.413 local terms energy: -76.428846 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -99.930752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.930752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.930752 (E_RNA) where: Base-Base interactions energy: -44.189 where: short stacking energy: -23.324 Base-Backbone interact. energy: -0.754 local terms energy: -54.987585 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -108.071345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.071345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.071345 (E_RNA) where: Base-Base interactions energy: -47.016 where: short stacking energy: -27.376 Base-Backbone interact. energy: 0.558 local terms energy: -61.613016 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -93.189811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.189811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.189811 (E_RNA) where: Base-Base interactions energy: -35.677 where: short stacking energy: -28.839 Base-Backbone interact. energy: -0.043 local terms energy: -57.470370 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -80.518912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.518912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.518912 (E_RNA) where: Base-Base interactions energy: -33.735 where: short stacking energy: -27.013 Base-Backbone interact. energy: -1.487 local terms energy: -45.297593 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: 0.421 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -248.049290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.049290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.049290 (E_RNA) where: Base-Base interactions energy: -173.485 where: short stacking energy: -66.692 Base-Backbone interact. energy: 0.701 local terms energy: -75.266126 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -241.484530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.484530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.484530 (E_RNA) where: Base-Base interactions energy: -156.417 where: short stacking energy: -66.728 Base-Backbone interact. energy: -0.187 local terms energy: -84.880835 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -244.565912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.565912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.565912 (E_RNA) where: Base-Base interactions energy: -156.272 where: short stacking energy: -66.775 Base-Backbone interact. energy: -0.101 local terms energy: -88.192242 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -221.339196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.339196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.339196 (E_RNA) where: Base-Base interactions energy: -137.581 where: short stacking energy: -57.874 Base-Backbone interact. energy: -0.237 local terms energy: -83.521441 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -156.567365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.567365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.567365 (E_RNA) where: Base-Base interactions energy: -93.416 where: short stacking energy: -36.520 Base-Backbone interact. energy: -0.318 local terms energy: -62.833498 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -163.419067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.419067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.419067 (E_RNA) where: Base-Base interactions energy: -103.471 where: short stacking energy: -41.945 Base-Backbone interact. energy: 0.779 local terms energy: -60.726370 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -8.247 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -5.672 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -105.074904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.074904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.074904 (E_RNA) where: Base-Base interactions energy: -44.064 where: short stacking energy: -36.414 Base-Backbone interact. energy: -0.483 local terms energy: -60.527878 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -10.965 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -91.043393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.043393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.043393 (E_RNA) where: Base-Base interactions energy: -40.125 where: short stacking energy: -30.933 Base-Backbone interact. energy: -0.124 local terms energy: -50.793489 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -92.471040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.471040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.471040 (E_RNA) where: Base-Base interactions energy: -36.528 where: short stacking energy: -33.044 Base-Backbone interact. energy: -0.882 local terms energy: -55.060722 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -2.412 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -89.015253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.015253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.015253 (E_RNA) where: Base-Base interactions energy: -39.457 where: short stacking energy: -25.072 Base-Backbone interact. energy: 0.347 local terms energy: -49.905587 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -245.307222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.307222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.307222 (E_RNA) where: Base-Base interactions energy: -157.779 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.169 local terms energy: -87.359245 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -247.435409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.435409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.435409 (E_RNA) where: Base-Base interactions energy: -166.149 where: short stacking energy: -64.683 Base-Backbone interact. energy: -0.036 local terms energy: -81.250874 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -228.311489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.311489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.311489 (E_RNA) where: Base-Base interactions energy: -142.062 where: short stacking energy: -68.678 Base-Backbone interact. energy: -0.020 local terms energy: -86.228994 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -18.214 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -235.055133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.055133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.055133 (E_RNA) where: Base-Base interactions energy: -152.905 where: short stacking energy: -63.249 Base-Backbone interact. energy: -0.034 local terms energy: -82.116539 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -157.551179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.551179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.551179 (E_RNA) where: Base-Base interactions energy: -90.680 where: short stacking energy: -38.021 Base-Backbone interact. energy: -0.282 local terms energy: -66.588927 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -164.127232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.127232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.127232 (E_RNA) where: Base-Base interactions energy: -99.797 where: short stacking energy: -48.171 Base-Backbone interact. energy: -0.107 local terms energy: -64.223530 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -107.294835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.294835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.294835 (E_RNA) where: Base-Base interactions energy: -49.281 where: short stacking energy: -24.117 Base-Backbone interact. energy: -1.468 local terms energy: -56.546512 where: bonds (distance) C4'-P energy: -8.204 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -3.412 tors. eta vs tors. theta energy: -9.489 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -94.010550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.010550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.010550 (E_RNA) where: Base-Base interactions energy: -33.409 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.268 local terms energy: -60.333362 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -88.452692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.452692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.452692 (E_RNA) where: Base-Base interactions energy: -30.080 where: short stacking energy: -26.517 Base-Backbone interact. energy: 4.362 local terms energy: -62.734678 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -86.791186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.791186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.791186 (E_RNA) where: Base-Base interactions energy: -37.758 where: short stacking energy: -26.154 Base-Backbone interact. energy: -0.403 local terms energy: -48.630431 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: 1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -251.043709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.043709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.043709 (E_RNA) where: Base-Base interactions energy: -164.903 where: short stacking energy: -71.242 Base-Backbone interact. energy: -0.529 local terms energy: -85.611565 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -240.908862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.908862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.908862 (E_RNA) where: Base-Base interactions energy: -158.555 where: short stacking energy: -60.021 Base-Backbone interact. energy: 0.422 local terms energy: -82.775239 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -227.681081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.681081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.681081 (E_RNA) where: Base-Base interactions energy: -147.038 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.074 local terms energy: -80.569426 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -19.139 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -227.539562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.539562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.539562 (E_RNA) where: Base-Base interactions energy: -146.751 where: short stacking energy: -63.018 Base-Backbone interact. energy: -0.099 local terms energy: -80.689353 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -157.697292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.697292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.697292 (E_RNA) where: Base-Base interactions energy: -80.185 where: short stacking energy: -43.859 Base-Backbone interact. energy: -0.121 local terms energy: -77.391713 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -11.225 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -155.901988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.901988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.901988 (E_RNA) where: Base-Base interactions energy: -84.478 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.163 local terms energy: -71.260267 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -111.748668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.748668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.748668 (E_RNA) where: Base-Base interactions energy: -55.789 where: short stacking energy: -32.217 Base-Backbone interact. energy: -0.937 local terms energy: -55.022623 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -6.394 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -4.933 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: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -142.323470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.323470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.323470 (E_RNA) where: Base-Base interactions energy: -86.924 where: short stacking energy: -37.497 Base-Backbone interact. energy: 0.393 local terms energy: -55.792686 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -9.050 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -85.542887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.542887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.542887 (E_RNA) where: Base-Base interactions energy: -30.620 where: short stacking energy: -26.507 Base-Backbone interact. energy: -0.125 local terms energy: -54.797768 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: 1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -84.224233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.224233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.224233 (E_RNA) where: Base-Base interactions energy: -30.896 where: short stacking energy: -22.774 Base-Backbone interact. energy: -0.160 local terms energy: -53.168682 where: bonds (distance) C4'-P energy: -7.400 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -10.401 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: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -255.624146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.624146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.624146 (E_RNA) where: Base-Base interactions energy: -169.584 where: short stacking energy: -68.214 Base-Backbone interact. energy: 0.992 local terms energy: -87.032432 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -248.786915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.786915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.786915 (E_RNA) where: Base-Base interactions energy: -159.268 where: short stacking energy: -67.492 Base-Backbone interact. energy: -1.613 local terms energy: -87.906476 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -211.790776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.790776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.790776 (E_RNA) where: Base-Base interactions energy: -140.348 where: short stacking energy: -54.395 Base-Backbone interact. energy: -0.431 local terms energy: -71.012595 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -11.050 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -217.133632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.133632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.133632 (E_RNA) where: Base-Base interactions energy: -141.854 where: short stacking energy: -57.356 Base-Backbone interact. energy: -0.120 local terms energy: -75.159877 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -15.790 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -181.916282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.916282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.916282 (E_RNA) where: Base-Base interactions energy: -108.804 where: short stacking energy: -56.342 Base-Backbone interact. energy: -0.053 local terms energy: -73.058327 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -161.851098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.851098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.851098 (E_RNA) where: Base-Base interactions energy: -92.232 where: short stacking energy: -45.706 Base-Backbone interact. energy: -0.279 local terms energy: -69.340154 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -10.864 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: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -159.376927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.376927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.376927 (E_RNA) where: Base-Base interactions energy: -100.944 where: short stacking energy: -48.881 Base-Backbone interact. energy: -0.748 local terms energy: -57.684479 where: bonds (distance) C4'-P energy: -8.630 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -1.042 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -87.907372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.907372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.907372 (E_RNA) where: Base-Base interactions energy: -38.501 where: short stacking energy: -31.878 Base-Backbone interact. energy: -0.060 local terms energy: -49.346941 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -106.156835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.156835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.156835 (E_RNA) where: Base-Base interactions energy: -52.250 where: short stacking energy: -45.269 Base-Backbone interact. energy: -1.108 local terms energy: -52.797871 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -88.631986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.631986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.631986 (E_RNA) where: Base-Base interactions energy: -26.559 where: short stacking energy: -19.366 Base-Backbone interact. energy: -0.628 local terms energy: -61.444727 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -248.365113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.365113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.365113 (E_RNA) where: Base-Base interactions energy: -161.953 where: short stacking energy: -63.109 Base-Backbone interact. energy: -1.043 local terms energy: -85.369229 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -243.580380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.580380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.580380 (E_RNA) where: Base-Base interactions energy: -164.706 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.336 local terms energy: -78.538477 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -233.347825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.347825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.347825 (E_RNA) where: Base-Base interactions energy: -155.621 where: short stacking energy: -65.981 Base-Backbone interact. energy: -0.231 local terms energy: -77.495781 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -228.144115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.144115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.144115 (E_RNA) where: Base-Base interactions energy: -155.707 where: short stacking energy: -67.087 Base-Backbone interact. energy: -0.016 local terms energy: -72.421659 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -183.292274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.292274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.292274 (E_RNA) where: Base-Base interactions energy: -108.006 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.094 local terms energy: -75.191645 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -158.944602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.944602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.944602 (E_RNA) where: Base-Base interactions energy: -89.647 where: short stacking energy: -49.498 Base-Backbone interact. energy: -0.260 local terms energy: -69.037601 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -176.012734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.012734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.012734 (E_RNA) where: Base-Base interactions energy: -102.357 where: short stacking energy: -42.626 Base-Backbone interact. energy: -0.112 local terms energy: -73.544428 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -13.520 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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -90.540825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.540825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.540825 (E_RNA) where: Base-Base interactions energy: -36.094 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.022 local terms energy: -54.425380 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -122.465722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.465722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.465722 (E_RNA) where: Base-Base interactions energy: -63.628 where: short stacking energy: -41.903 Base-Backbone interact. energy: -0.039 local terms energy: -58.798078 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -84.325499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.325499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.325499 (E_RNA) where: Base-Base interactions energy: -34.876 where: short stacking energy: -14.923 Base-Backbone interact. energy: -0.210 local terms energy: -49.239027 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -9.930 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -252.683375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.683375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.683375 (E_RNA) where: Base-Base interactions energy: -159.488 where: short stacking energy: -66.512 Base-Backbone interact. energy: -0.358 local terms energy: -92.836765 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -247.455496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.455496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.455496 (E_RNA) where: Base-Base interactions energy: -167.845 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.889 local terms energy: -78.721921 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -223.428335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.428335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.428335 (E_RNA) where: Base-Base interactions energy: -145.501 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.583 local terms energy: -77.344284 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -222.934578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.934578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.934578 (E_RNA) where: Base-Base interactions energy: -153.090 where: short stacking energy: -59.836 Base-Backbone interact. energy: 0.323 local terms energy: -70.167699 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -174.054920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.054920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.054920 (E_RNA) where: Base-Base interactions energy: -96.544 where: short stacking energy: -42.557 Base-Backbone interact. energy: -0.451 local terms energy: -77.060426 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -175.784092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.784092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.784092 (E_RNA) where: Base-Base interactions energy: -104.731 where: short stacking energy: -37.577 Base-Backbone interact. energy: -0.529 local terms energy: -70.523781 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -8.654 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -140.873335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.873335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.873335 (E_RNA) where: Base-Base interactions energy: -82.870 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.296 local terms energy: -57.707237 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -8.316 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -84.240753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.240753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.240753 (E_RNA) where: Base-Base interactions energy: -21.000 where: short stacking energy: -20.349 Base-Backbone interact. energy: -0.668 local terms energy: -62.572725 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -13.741 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -88.499072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.499072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.499072 (E_RNA) where: Base-Base interactions energy: -42.431 where: short stacking energy: -40.446 Base-Backbone interact. energy: -0.703 local terms energy: -45.364859 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -84.371109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.371109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.371109 (E_RNA) where: Base-Base interactions energy: -30.786 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.022 local terms energy: -53.563720 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -2.524 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -255.032022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.032022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.032022 (E_RNA) where: Base-Base interactions energy: -168.261 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.126 local terms energy: -86.644733 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -243.015960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.015960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.015960 (E_RNA) where: Base-Base interactions energy: -161.588 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.339 local terms energy: -81.089224 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -216.437594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.437594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.437594 (E_RNA) where: Base-Base interactions energy: -143.142 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.282 local terms energy: -73.013758 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -12.699 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -220.846107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.846107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.846107 (E_RNA) where: Base-Base interactions energy: -145.581 where: short stacking energy: -51.807 Base-Backbone interact. energy: -0.783 local terms energy: -74.482656 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -149.160195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.160195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.160195 (E_RNA) where: Base-Base interactions energy: -84.419 where: short stacking energy: -39.241 Base-Backbone interact. energy: -1.297 local terms energy: -63.444179 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -9.031 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -167.888320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.888320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.888320 (E_RNA) where: Base-Base interactions energy: -104.199 where: short stacking energy: -41.976 Base-Backbone interact. energy: -0.654 local terms energy: -63.036114 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -5.657 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -171.860150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.860150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.860150 (E_RNA) where: Base-Base interactions energy: -92.641 where: short stacking energy: -43.336 Base-Backbone interact. energy: -0.154 local terms energy: -79.065542 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -93.620742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.620742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.620742 (E_RNA) where: Base-Base interactions energy: -37.097 where: short stacking energy: -14.167 Base-Backbone interact. energy: 1.181 local terms energy: -57.704591 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -102.851453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.851453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.851453 (E_RNA) where: Base-Base interactions energy: -50.419 where: short stacking energy: -23.687 Base-Backbone interact. energy: -0.195 local terms energy: -52.236825 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -9.582 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -79.170307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.170307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.170307 (E_RNA) where: Base-Base interactions energy: -22.063 where: short stacking energy: -18.546 Base-Backbone interact. energy: 2.230 local terms energy: -59.337427 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: 2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -260.401013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.401013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.401013 (E_RNA) where: Base-Base interactions energy: -181.388 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.166 local terms energy: -78.847217 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -19.193 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: 294 Temperature: 0.950000 Total energy: -234.344274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.344274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.344274 (E_RNA) where: Base-Base interactions energy: -154.458 where: short stacking energy: -65.655 Base-Backbone interact. energy: -0.029 local terms energy: -79.856779 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.844 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: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -216.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.097609 (E_RNA) where: Base-Base interactions energy: -140.651 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.483 local terms energy: -74.963047 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -233.058582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.058582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.058582 (E_RNA) where: Base-Base interactions energy: -162.390 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.750 local terms energy: -69.918695 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -181.035346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.035346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.035346 (E_RNA) where: Base-Base interactions energy: -104.421 where: short stacking energy: -45.463 Base-Backbone interact. energy: -0.157 local terms energy: -76.457276 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -158.613414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.613414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613414 (E_RNA) where: Base-Base interactions energy: -89.239 where: short stacking energy: -43.707 Base-Backbone interact. energy: -0.002 local terms energy: -69.372907 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -106.804826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.804826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.804826 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.074 local terms energy: -65.039681 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -8.405 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: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -140.445554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.445554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.445554 (E_RNA) where: Base-Base interactions energy: -75.185 where: short stacking energy: -41.607 Base-Backbone interact. energy: -0.103 local terms energy: -65.157426 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -92.523097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.523097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.523097 (E_RNA) where: Base-Base interactions energy: -29.747 where: short stacking energy: -19.839 Base-Backbone interact. energy: -0.692 local terms energy: -62.084082 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -89.635209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.635209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.635209 (E_RNA) where: Base-Base interactions energy: -52.184 where: short stacking energy: -17.911 Base-Backbone interact. energy: 0.716 local terms energy: -38.166938 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: 3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -259.734786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.734786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734786 (E_RNA) where: Base-Base interactions energy: -176.762 where: short stacking energy: -68.035 Base-Backbone interact. energy: -1.087 local terms energy: -81.884924 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -7.689 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -228.136204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.136204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.136204 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -53.136 Base-Backbone interact. energy: -0.047 local terms energy: -87.419563 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -21.552 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -241.151550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.151550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.151550 (E_RNA) where: Base-Base interactions energy: -163.730 where: short stacking energy: -61.764 Base-Backbone interact. energy: -0.800 local terms energy: -76.621730 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -17.443 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -221.365930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.365930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.365930 (E_RNA) where: Base-Base interactions energy: -150.705 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.277 local terms energy: -70.383851 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -11.145 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -194.974342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.974342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.974342 (E_RNA) where: Base-Base interactions energy: -113.965 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.152 local terms energy: -80.857820 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -162.902111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.902111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.902111 (E_RNA) where: Base-Base interactions energy: -89.645 where: short stacking energy: -44.425 Base-Backbone interact. energy: -0.092 local terms energy: -73.165094 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -111.945817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.945817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.945817 (E_RNA) where: Base-Base interactions energy: -43.775 where: short stacking energy: -43.775 Base-Backbone interact. energy: -0.163 local terms energy: -68.008390 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -10.620 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -130.790782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.790782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.790782 (E_RNA) where: Base-Base interactions energy: -76.944 where: short stacking energy: -36.360 Base-Backbone interact. energy: -0.208 local terms energy: -53.638386 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -88.143708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.143708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.143708 (E_RNA) where: Base-Base interactions energy: -39.419 where: short stacking energy: -25.802 Base-Backbone interact. energy: -0.595 local terms energy: -48.129652 where: bonds (distance) C4'-P energy: -5.116 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -82.539993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.539993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.539993 (E_RNA) where: Base-Base interactions energy: -27.887 where: short stacking energy: -24.100 Base-Backbone interact. energy: -1.361 local terms energy: -53.292063 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -235.985535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.985535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.985535 (E_RNA) where: Base-Base interactions energy: -150.782 where: short stacking energy: -63.878 Base-Backbone interact. energy: -0.098 local terms energy: -85.105745 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -13.040 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -253.399340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.399340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.399340 (E_RNA) where: Base-Base interactions energy: -170.863 where: short stacking energy: -69.578 Base-Backbone interact. energy: -0.775 local terms energy: -81.761230 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -25.935 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -246.683968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.683968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.683968 (E_RNA) where: Base-Base interactions energy: -166.003 where: short stacking energy: -69.231 Base-Backbone interact. energy: -0.332 local terms energy: -80.348243 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -9.330 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -209.560639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.560639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.560639 (E_RNA) where: Base-Base interactions energy: -134.428 where: short stacking energy: -61.282 Base-Backbone interact. energy: -0.180 local terms energy: -74.953222 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -16.960 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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -198.796756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.796756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.796756 (E_RNA) where: Base-Base interactions energy: -122.657 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.178 local terms energy: -75.961794 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -149.859033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.859033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.859033 (E_RNA) where: Base-Base interactions energy: -76.719 where: short stacking energy: -43.515 Base-Backbone interact. energy: -0.004 local terms energy: -73.135648 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -120.566716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.566716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.566716 (E_RNA) where: Base-Base interactions energy: -67.720 where: short stacking energy: -28.953 Base-Backbone interact. energy: -0.618 local terms energy: -52.228845 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -106.186817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.186817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.186817 (E_RNA) where: Base-Base interactions energy: -54.009 where: short stacking energy: -34.102 Base-Backbone interact. energy: -1.070 local terms energy: -51.107658 where: bonds (distance) C4'-P energy: -7.508 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -108.554411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.554411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.554411 (E_RNA) where: Base-Base interactions energy: -53.496 where: short stacking energy: -22.011 Base-Backbone interact. energy: 0.802 local terms energy: -55.860322 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -87.521009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.521009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.521009 (E_RNA) where: Base-Base interactions energy: -32.754 where: short stacking energy: -32.754 Base-Backbone interact. energy: -0.036 local terms energy: -54.730913 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -254.053570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.053570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.053570 (E_RNA) where: Base-Base interactions energy: -166.432 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.124 local terms energy: -87.498529 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -250.792705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.792705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.792705 (E_RNA) where: Base-Base interactions energy: -171.482 where: short stacking energy: -67.742 Base-Backbone interact. energy: 0.130 local terms energy: -79.440764 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -241.573113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.573113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.573113 (E_RNA) where: Base-Base interactions energy: -165.691 where: short stacking energy: -68.421 Base-Backbone interact. energy: -0.238 local terms energy: -75.643987 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.748 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -235.781673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.781673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.781673 (E_RNA) where: Base-Base interactions energy: -151.865 where: short stacking energy: -56.697 Base-Backbone interact. energy: 0.072 local terms energy: -83.988387 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -198.589719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.589719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.589719 (E_RNA) where: Base-Base interactions energy: -122.673 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.087 local terms energy: -75.829779 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.579 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: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -161.195942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.195942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.195942 (E_RNA) where: Base-Base interactions energy: -106.413 where: short stacking energy: -50.050 Base-Backbone interact. energy: 1.811 local terms energy: -56.594758 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -141.103720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.103720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.103720 (E_RNA) where: Base-Base interactions energy: -69.049 where: short stacking energy: -36.489 Base-Backbone interact. energy: -0.159 local terms energy: -71.895404 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -89.055834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.055834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.055834 (E_RNA) where: Base-Base interactions energy: -34.802 where: short stacking energy: -11.020 Base-Backbone interact. energy: -0.758 local terms energy: -53.495845 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -88.312816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.312816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.312816 (E_RNA) where: Base-Base interactions energy: -31.684 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.436 local terms energy: -56.192741 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -105.856289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.856289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.856289 (E_RNA) where: Base-Base interactions energy: -42.251 where: short stacking energy: -41.887 Base-Backbone interact. energy: -0.099 local terms energy: -63.506964 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.969 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -256.835628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.835628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.835628 (E_RNA) where: Base-Base interactions energy: -170.136 where: short stacking energy: -66.983 Base-Backbone interact. energy: -0.522 local terms energy: -86.178106 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -20.223 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -238.756072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.756072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.756072 (E_RNA) where: Base-Base interactions energy: -154.821 where: short stacking energy: -73.499 Base-Backbone interact. energy: -0.479 local terms energy: -83.455485 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -221.383022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.383022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.383022 (E_RNA) where: Base-Base interactions energy: -151.436 where: short stacking energy: -60.034 Base-Backbone interact. energy: -0.010 local terms energy: -69.936834 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -241.284135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.284135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.284135 (E_RNA) where: Base-Base interactions energy: -173.614 where: short stacking energy: -61.920 Base-Backbone interact. energy: -0.436 local terms energy: -67.234569 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -201.318796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.318796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.318796 (E_RNA) where: Base-Base interactions energy: -122.794 where: short stacking energy: -59.096 Base-Backbone interact. energy: 1.063 local terms energy: -79.586969 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -14.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -169.468637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.468637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.468637 (E_RNA) where: Base-Base interactions energy: -96.205 where: short stacking energy: -46.698 Base-Backbone interact. energy: 0.334 local terms energy: -73.597530 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -106.547319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.547319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.547319 (E_RNA) where: Base-Base interactions energy: -51.466 where: short stacking energy: -21.908 Base-Backbone interact. energy: -0.772 local terms energy: -54.308894 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -167.341224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.341224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.341224 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -47.327 Base-Backbone interact. energy: 0.900 local terms energy: -59.825298 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -90.059864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.059864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.059864 (E_RNA) where: Base-Base interactions energy: -31.569 where: short stacking energy: -16.534 Base-Backbone interact. energy: -0.109 local terms energy: -58.381978 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -85.150076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.150076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.150076 (E_RNA) where: Base-Base interactions energy: -33.763 where: short stacking energy: -30.023 Base-Backbone interact. energy: -0.407 local terms energy: -50.980305 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -2.050 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -238.379895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.379895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.379895 (E_RNA) where: Base-Base interactions energy: -148.541 where: short stacking energy: -62.614 Base-Backbone interact. energy: -1.301 local terms energy: -88.538449 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -17.927 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: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -241.959566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.959566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.959566 (E_RNA) where: Base-Base interactions energy: -160.181 where: short stacking energy: -68.039 Base-Backbone interact. energy: -0.105 local terms energy: -81.674097 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -223.253711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.253711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.253711 (E_RNA) where: Base-Base interactions energy: -151.754 where: short stacking energy: -58.012 Base-Backbone interact. energy: -0.864 local terms energy: -70.636154 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -242.073237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.073237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.073237 (E_RNA) where: Base-Base interactions energy: -164.250 where: short stacking energy: -64.407 Base-Backbone interact. energy: -0.107 local terms energy: -77.716136 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -185.765399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.765399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.765399 (E_RNA) where: Base-Base interactions energy: -111.386 where: short stacking energy: -51.591 Base-Backbone interact. energy: -0.870 local terms energy: -73.509171 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -180.619798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.619798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.619798 (E_RNA) where: Base-Base interactions energy: -94.447 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.764 local terms energy: -85.407975 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -101.710796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.710796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.710796 (E_RNA) where: Base-Base interactions energy: -31.132 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.082 local terms energy: -70.496839 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -90.043555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.043555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.043555 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.038 local terms energy: -54.078406 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -140.806050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.806050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.806050 (E_RNA) where: Base-Base interactions energy: -81.361 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.094 local terms energy: -59.350252 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -88.302325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.302325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.302325 (E_RNA) where: Base-Base interactions energy: -34.124 where: short stacking energy: -18.366 Base-Backbone interact. energy: 0.885 local terms energy: -55.063329 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: 4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -239.717463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.717463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.717463 (E_RNA) where: Base-Base interactions energy: -152.200 where: short stacking energy: -68.148 Base-Backbone interact. energy: -0.806 local terms energy: -86.711738 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -245.104530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.104530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.104530 (E_RNA) where: Base-Base interactions energy: -160.688 where: short stacking energy: -65.712 Base-Backbone interact. energy: -0.244 local terms energy: -84.172806 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -222.751587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.751587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.751587 (E_RNA) where: Base-Base interactions energy: -145.000 where: short stacking energy: -56.164 Base-Backbone interact. energy: -0.090 local terms energy: -77.660950 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -18.269 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -240.158685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.158685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.158685 (E_RNA) where: Base-Base interactions energy: -150.967 where: short stacking energy: -57.107 Base-Backbone interact. energy: -0.094 local terms energy: -89.097346 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -167.844050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.844050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.844050 (E_RNA) where: Base-Base interactions energy: -98.845 where: short stacking energy: -50.148 Base-Backbone interact. energy: -1.035 local terms energy: -67.963599 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -174.064669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.064669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.064669 (E_RNA) where: Base-Base interactions energy: -101.114 where: short stacking energy: -43.167 Base-Backbone interact. energy: -0.041 local terms energy: -72.909796 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -104.096965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.096965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096965 (E_RNA) where: Base-Base interactions energy: -44.807 where: short stacking energy: -23.757 Base-Backbone interact. energy: -0.214 local terms energy: -59.076501 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: 2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -118.145610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.145610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.145610 (E_RNA) where: Base-Base interactions energy: -56.221 where: short stacking energy: -37.262 Base-Backbone interact. energy: -0.463 local terms energy: -61.461185 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -90.006758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.006758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.006758 (E_RNA) where: Base-Base interactions energy: -27.621 where: short stacking energy: -21.010 Base-Backbone interact. energy: -1.032 local terms energy: -61.353637 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -9.863 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -77.574661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.574661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.574661 (E_RNA) where: Base-Base interactions energy: -28.473 where: short stacking energy: -17.674 Base-Backbone interact. energy: -0.124 local terms energy: -48.977805 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -1.076 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: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -246.459178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.459178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.459178 (E_RNA) where: Base-Base interactions energy: -158.986 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.026 local terms energy: -87.447119 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -244.564565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.564565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.564565 (E_RNA) where: Base-Base interactions energy: -152.702 where: short stacking energy: -62.113 Base-Backbone interact. energy: -0.220 local terms energy: -91.642267 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -223.320422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.320422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.320422 (E_RNA) where: Base-Base interactions energy: -147.486 where: short stacking energy: -62.782 Base-Backbone interact. energy: -0.142 local terms energy: -75.692241 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -12.179 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -228.980413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.980413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.980413 (E_RNA) where: Base-Base interactions energy: -143.773 where: short stacking energy: -52.572 Base-Backbone interact. energy: -0.050 local terms energy: -85.158166 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -186.832561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.832561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.832561 (E_RNA) where: Base-Base interactions energy: -97.550 where: short stacking energy: -56.691 Base-Backbone interact. energy: 0.060 local terms energy: -89.342435 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -15.206 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: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -203.913385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.913385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.913385 (E_RNA) where: Base-Base interactions energy: -126.488 where: short stacking energy: -72.780 Base-Backbone interact. energy: -0.048 local terms energy: -77.377542 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -103.768318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.768318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.768318 (E_RNA) where: Base-Base interactions energy: -42.253 where: short stacking energy: -35.292 Base-Backbone interact. energy: -0.086 local terms energy: -61.429354 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -98.298316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.298316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.298316 (E_RNA) where: Base-Base interactions energy: -44.444 where: short stacking energy: -33.320 Base-Backbone interact. energy: 1.984 local terms energy: -55.837685 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -87.169988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.169988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.169988 (E_RNA) where: Base-Base interactions energy: -31.375 where: short stacking energy: -18.650 Base-Backbone interact. energy: -0.187 local terms energy: -55.608633 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: 5.286 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: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -74.360280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.360280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.360280 (E_RNA) where: Base-Base interactions energy: -32.085 where: short stacking energy: -9.196 Base-Backbone interact. energy: 2.639 local terms energy: -44.915190 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -1.803 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -240.350894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.350894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.350894 (E_RNA) where: Base-Base interactions energy: -155.418 where: short stacking energy: -64.269 Base-Backbone interact. energy: -2.138 local terms energy: -82.794030 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -12.638 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: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -240.332396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.332396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.332396 (E_RNA) where: Base-Base interactions energy: -151.271 where: short stacking energy: -69.595 Base-Backbone interact. energy: -0.003 local terms energy: -89.058930 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -228.710525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.710525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.710525 (E_RNA) where: Base-Base interactions energy: -147.807 where: short stacking energy: -60.317 Base-Backbone interact. energy: -1.049 local terms energy: -79.854437 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -223.899509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.899509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.899509 (E_RNA) where: Base-Base interactions energy: -141.649 where: short stacking energy: -62.201 Base-Backbone interact. energy: -0.156 local terms energy: -82.094775 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -176.711011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.711011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.711011 (E_RNA) where: Base-Base interactions energy: -102.950 where: short stacking energy: -57.545 Base-Backbone interact. energy: -0.033 local terms energy: -73.727932 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -176.520370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.520370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.520370 (E_RNA) where: Base-Base interactions energy: -102.107 where: short stacking energy: -48.388 Base-Backbone interact. energy: 0.780 local terms energy: -75.192527 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -108.890125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.890125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.890125 (E_RNA) where: Base-Base interactions energy: -38.491 where: short stacking energy: -37.925 Base-Backbone interact. energy: -0.664 local terms energy: -69.735460 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -12.911 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -97.617159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.617159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.617159 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -24.806 Base-Backbone interact. energy: -0.414 local terms energy: -52.992249 where: bonds (distance) C4'-P energy: -8.764 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -96.594472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.594472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.594472 (E_RNA) where: Base-Base interactions energy: -37.263 where: short stacking energy: -29.940 Base-Backbone interact. energy: -0.198 local terms energy: -59.133611 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -84.821165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.821165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.821165 (E_RNA) where: Base-Base interactions energy: -23.790 where: short stacking energy: -19.904 Base-Backbone interact. energy: -0.359 local terms energy: -60.671664 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -246.808192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.808192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.808192 (E_RNA) where: Base-Base interactions energy: -155.505 where: short stacking energy: -73.105 Base-Backbone interact. energy: -0.151 local terms energy: -91.152186 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -227.087989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.087989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.087989 (E_RNA) where: Base-Base interactions energy: -143.014 where: short stacking energy: -54.284 Base-Backbone interact. energy: -0.480 local terms energy: -83.593612 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -232.477143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.477143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.477143 (E_RNA) where: Base-Base interactions energy: -143.786 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.206 local terms energy: -88.485604 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -22.998 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -216.489699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.489699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.489699 (E_RNA) where: Base-Base interactions energy: -137.127 where: short stacking energy: -57.756 Base-Backbone interact. energy: -0.148 local terms energy: -79.214913 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -180.311084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.311084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.311084 (E_RNA) where: Base-Base interactions energy: -109.336 where: short stacking energy: -53.815 Base-Backbone interact. energy: -0.033 local terms energy: -70.942425 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -14.663 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -178.744424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.744424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.744424 (E_RNA) where: Base-Base interactions energy: -113.356 where: short stacking energy: -59.742 Base-Backbone interact. energy: -0.109 local terms energy: -65.279896 where: bonds (distance) C4'-P energy: -6.402 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -17.822 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -102.460055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.460055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.460055 (E_RNA) where: Base-Base interactions energy: -47.321 where: short stacking energy: -22.456 Base-Backbone interact. energy: -2.201 local terms energy: -52.938024 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: 3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -86.558808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.558808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.558808 (E_RNA) where: Base-Base interactions energy: -32.969 where: short stacking energy: -18.381 Base-Backbone interact. energy: -0.105 local terms energy: -53.485469 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -90.734787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.734787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.734787 (E_RNA) where: Base-Base interactions energy: -34.545 where: short stacking energy: -34.545 Base-Backbone interact. energy: -0.123 local terms energy: -56.066985 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -90.363990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.363990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.363990 (E_RNA) where: Base-Base interactions energy: -27.405 where: short stacking energy: -23.746 Base-Backbone interact. energy: 0.087 local terms energy: -63.045772 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -242.495005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.495005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.495005 (E_RNA) where: Base-Base interactions energy: -158.928 where: short stacking energy: -66.128 Base-Backbone interact. energy: -0.636 local terms energy: -82.931417 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -242.128682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.128682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.128682 (E_RNA) where: Base-Base interactions energy: -160.098 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.217 local terms energy: -81.813726 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -236.558816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.558816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.558816 (E_RNA) where: Base-Base interactions energy: -154.150 where: short stacking energy: -73.698 Base-Backbone interact. energy: -0.030 local terms energy: -82.378681 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -212.142498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.142498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.142498 (E_RNA) where: Base-Base interactions energy: -141.118 where: short stacking energy: -56.111 Base-Backbone interact. energy: -0.019 local terms energy: -71.005586 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -201.094551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.094551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.094551 (E_RNA) where: Base-Base interactions energy: -118.056 where: short stacking energy: -53.479 Base-Backbone interact. energy: -0.035 local terms energy: -83.003280 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -172.789584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.789584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.789584 (E_RNA) where: Base-Base interactions energy: -101.013 where: short stacking energy: -48.156 Base-Backbone interact. energy: -0.297 local terms energy: -71.479861 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -10.104 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: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -100.911255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.911255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.911255 (E_RNA) where: Base-Base interactions energy: -48.646 where: short stacking energy: -34.655 Base-Backbone interact. energy: -0.124 local terms energy: -52.141532 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -112.583882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.583882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.583882 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -30.306 Base-Backbone interact. energy: -0.746 local terms energy: -65.271886 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -7.959 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -83.258404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.258404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.258404 (E_RNA) where: Base-Base interactions energy: -21.614 where: short stacking energy: -21.614 Base-Backbone interact. energy: 2.554 local terms energy: -64.198080 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -81.077958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.077958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.077958 (E_RNA) where: Base-Base interactions energy: -20.792 where: short stacking energy: -18.520 Base-Backbone interact. energy: 0.098 local terms energy: -60.383646 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: 3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -236.191003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.191003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.191003 (E_RNA) where: Base-Base interactions energy: -148.348 where: short stacking energy: -63.964 Base-Backbone interact. energy: -0.176 local terms energy: -87.666132 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -258.642969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642969 (E_RNA) where: Base-Base interactions energy: -171.321 where: short stacking energy: -65.399 Base-Backbone interact. energy: -0.157 local terms energy: -87.165098 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -233.677670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.677670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.677670 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -69.219 Base-Backbone interact. energy: -0.014 local terms energy: -81.560827 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -22.054 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -205.960864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.960864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.960864 (E_RNA) where: Base-Base interactions energy: -128.752 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.058 local terms energy: -77.151336 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -206.894343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.894343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.894343 (E_RNA) where: Base-Base interactions energy: -137.357 where: short stacking energy: -60.754 Base-Backbone interact. energy: -0.120 local terms energy: -69.416881 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -180.606636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.606636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.606636 (E_RNA) where: Base-Base interactions energy: -112.700 where: short stacking energy: -38.119 Base-Backbone interact. energy: -1.106 local terms energy: -66.800907 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -5.460 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -104.611817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.611817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.611817 (E_RNA) where: Base-Base interactions energy: -50.781 where: short stacking energy: -22.306 Base-Backbone interact. energy: -0.223 local terms energy: -53.608111 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -90.126977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.126977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.126977 (E_RNA) where: Base-Base interactions energy: -28.006 where: short stacking energy: -27.352 Base-Backbone interact. energy: -0.175 local terms energy: -61.945299 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -3.322 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -86.056627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.056627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.056627 (E_RNA) where: Base-Base interactions energy: -40.456 where: short stacking energy: -31.123 Base-Backbone interact. energy: -0.382 local terms energy: -45.219432 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: 3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -84.224686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.224686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.224686 (E_RNA) where: Base-Base interactions energy: -33.208 where: short stacking energy: -24.968 Base-Backbone interact. energy: -0.284 local terms energy: -50.733262 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -11.482 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: 306 Temperature: 0.900000 Total energy: -248.003506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.003506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.003506 (E_RNA) where: Base-Base interactions energy: -174.783 where: short stacking energy: -72.484 Base-Backbone interact. energy: -0.647 local terms energy: -72.573495 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -7.307 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -229.172543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.172543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.172543 (E_RNA) where: Base-Base interactions energy: -147.863 where: short stacking energy: -63.100 Base-Backbone interact. energy: -0.021 local terms energy: -81.288534 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -18.848 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -234.120771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.120771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.120771 (E_RNA) where: Base-Base interactions energy: -153.562 where: short stacking energy: -62.924 Base-Backbone interact. energy: -0.073 local terms energy: -80.485708 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -213.774548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.774548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.774548 (E_RNA) where: Base-Base interactions energy: -132.829 where: short stacking energy: -60.839 Base-Backbone interact. energy: -1.313 local terms energy: -79.632265 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -15.977 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -199.724632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.724632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.724632 (E_RNA) where: Base-Base interactions energy: -129.591 where: short stacking energy: -52.005 Base-Backbone interact. energy: 0.124 local terms energy: -70.257990 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -153.516290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.516290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.516290 (E_RNA) where: Base-Base interactions energy: -88.190 where: short stacking energy: -45.839 Base-Backbone interact. energy: -0.298 local terms energy: -65.028009 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -9.083 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -143.859392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.859392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.859392 (E_RNA) where: Base-Base interactions energy: -80.908 where: short stacking energy: -45.347 Base-Backbone interact. energy: -0.172 local terms energy: -62.779691 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -10.522 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -89.283680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.283680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.283680 (E_RNA) where: Base-Base interactions energy: -31.694 where: short stacking energy: -13.617 Base-Backbone interact. energy: -0.327 local terms energy: -57.263567 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -82.157485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.157485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.157485 (E_RNA) where: Base-Base interactions energy: -30.397 where: short stacking energy: -21.593 Base-Backbone interact. energy: 0.754 local terms energy: -52.514512 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: 1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -88.209269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.209269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.209269 (E_RNA) where: Base-Base interactions energy: -34.857 where: short stacking energy: -26.749 Base-Backbone interact. energy: 0.318 local terms energy: -53.670950 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: 1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -254.407415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.407415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.407415 (E_RNA) where: Base-Base interactions energy: -165.807 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.517 local terms energy: -88.083258 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -240.548272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.548272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.548272 (E_RNA) where: Base-Base interactions energy: -152.879 where: short stacking energy: -68.018 Base-Backbone interact. energy: -0.077 local terms energy: -87.592701 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -233.242519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.242519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.242519 (E_RNA) where: Base-Base interactions energy: -149.022 where: short stacking energy: -57.717 Base-Backbone interact. energy: -0.219 local terms energy: -84.001580 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -16.869 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: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -221.291057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.291057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.291057 (E_RNA) where: Base-Base interactions energy: -127.079 where: short stacking energy: -66.064 Base-Backbone interact. energy: -0.701 local terms energy: -93.511367 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -220.220763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.220763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.220763 (E_RNA) where: Base-Base interactions energy: -152.234 where: short stacking energy: -58.017 Base-Backbone interact. energy: 1.725 local terms energy: -69.711842 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -136.383931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.383931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.383931 (E_RNA) where: Base-Base interactions energy: -63.991 where: short stacking energy: -38.471 Base-Backbone interact. energy: -1.660 local terms energy: -70.733546 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -152.802935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.802935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.802935 (E_RNA) where: Base-Base interactions energy: -85.259 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.655 local terms energy: -66.889305 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -106.010092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.010092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.010092 (E_RNA) where: Base-Base interactions energy: -54.949 where: short stacking energy: -35.912 Base-Backbone interact. energy: -1.073 local terms energy: -49.988573 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -87.192681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.192681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.192681 (E_RNA) where: Base-Base interactions energy: -32.419 where: short stacking energy: -28.027 Base-Backbone interact. energy: 0.426 local terms energy: -55.200316 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -100.312879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.312879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.312879 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -30.624 Base-Backbone interact. energy: 0.007 local terms energy: -57.723834 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -258.709850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.709850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.709850 (E_RNA) where: Base-Base interactions energy: -176.460 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.212 local terms energy: -82.038112 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -242.681741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.681741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.681741 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -69.569 Base-Backbone interact. energy: -1.026 local terms energy: -85.606130 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -227.356895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.356895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.356895 (E_RNA) where: Base-Base interactions energy: -147.756 where: short stacking energy: -64.330 Base-Backbone interact. energy: -1.060 local terms energy: -78.541449 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -198.110642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.110642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.110642 (E_RNA) where: Base-Base interactions energy: -118.412 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.013 local terms energy: -79.685429 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -16.764 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -213.260249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.260249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.260249 (E_RNA) where: Base-Base interactions energy: -135.710 where: short stacking energy: -64.015 Base-Backbone interact. energy: -1.787 local terms energy: -75.763829 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -11.588 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -137.953642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.953642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.953642 (E_RNA) where: Base-Base interactions energy: -76.790 where: short stacking energy: -44.974 Base-Backbone interact. energy: -1.051 local terms energy: -60.112583 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -122.749890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.749890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.749890 (E_RNA) where: Base-Base interactions energy: -72.353 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.090 local terms energy: -50.306575 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -1.306 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -90.117451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.117451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.117451 (E_RNA) where: Base-Base interactions energy: -30.740 where: short stacking energy: -16.631 Base-Backbone interact. energy: -0.220 local terms energy: -59.158215 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: 4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -92.347101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.347101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.347101 (E_RNA) where: Base-Base interactions energy: -42.015 where: short stacking energy: -24.908 Base-Backbone interact. energy: -0.498 local terms energy: -49.833934 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -94.295172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.295172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.295172 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.221 local terms energy: -52.199277 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -255.220834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.220834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.220834 (E_RNA) where: Base-Base interactions energy: -169.944 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.095 local terms energy: -85.182313 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -231.973191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.973191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.973191 (E_RNA) where: Base-Base interactions energy: -147.767 where: short stacking energy: -62.997 Base-Backbone interact. energy: -0.343 local terms energy: -83.863171 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -241.102329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.102329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.102329 (E_RNA) where: Base-Base interactions energy: -156.440 where: short stacking energy: -63.304 Base-Backbone interact. energy: -0.611 local terms energy: -84.052083 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -24.618 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -214.277412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.277412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.277412 (E_RNA) where: Base-Base interactions energy: -133.706 where: short stacking energy: -61.219 Base-Backbone interact. energy: -0.012 local terms energy: -80.559042 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -183.634290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.634290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.634290 (E_RNA) where: Base-Base interactions energy: -106.011 where: short stacking energy: -54.057 Base-Backbone interact. energy: -0.007 local terms energy: -77.616815 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -164.852147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.852147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.852147 (E_RNA) where: Base-Base interactions energy: -93.729 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.398 local terms energy: -70.725192 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -109.495256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.495256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.495256 (E_RNA) where: Base-Base interactions energy: -39.119 where: short stacking energy: -30.161 Base-Backbone interact. energy: -0.122 local terms energy: -70.254606 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -107.548543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.548543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.548543 (E_RNA) where: Base-Base interactions energy: -50.699 where: short stacking energy: -22.251 Base-Backbone interact. energy: -1.505 local terms energy: -55.345252 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -88.075471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.075471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.075471 (E_RNA) where: Base-Base interactions energy: -39.417 where: short stacking energy: -14.607 Base-Backbone interact. energy: -1.407 local terms energy: -47.251357 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: 3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -91.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.600391 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -21.608 Base-Backbone interact. energy: -0.514 local terms energy: -56.833086 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -234.240039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.240039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.240039 (E_RNA) where: Base-Base interactions energy: -147.928 where: short stacking energy: -62.643 Base-Backbone interact. energy: -2.669 local terms energy: -83.642659 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -254.601158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.601158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.601158 (E_RNA) where: Base-Base interactions energy: -170.270 where: short stacking energy: -65.824 Base-Backbone interact. energy: -0.608 local terms energy: -83.723693 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -240.107556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.107556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.107556 (E_RNA) where: Base-Base interactions energy: -148.027 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.416 local terms energy: -91.664318 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -213.607804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.607804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.607804 (E_RNA) where: Base-Base interactions energy: -137.449 where: short stacking energy: -59.385 Base-Backbone interact. energy: -0.322 local terms energy: -75.836555 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -165.616167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.616167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.616167 (E_RNA) where: Base-Base interactions energy: -94.588 where: short stacking energy: -52.092 Base-Backbone interact. energy: -0.090 local terms energy: -70.938707 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -171.179166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.179166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.179166 (E_RNA) where: Base-Base interactions energy: -92.831 where: short stacking energy: -47.219 Base-Backbone interact. energy: -0.374 local terms energy: -77.973336 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -16.205 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -159.948739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.948739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.948739 (E_RNA) where: Base-Base interactions energy: -89.135 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.264 local terms energy: -70.550163 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -10.254 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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -90.856986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.856986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.856986 (E_RNA) where: Base-Base interactions energy: -31.610 where: short stacking energy: -31.610 Base-Backbone interact. energy: -0.161 local terms energy: -59.086259 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -101.583948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.583948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583948 (E_RNA) where: Base-Base interactions energy: -43.832 where: short stacking energy: -14.337 Base-Backbone interact. energy: 0.693 local terms energy: -58.445035 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -82.780158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.780158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.780158 (E_RNA) where: Base-Base interactions energy: -37.405 where: short stacking energy: -28.725 Base-Backbone interact. energy: 0.855 local terms energy: -46.229992 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -238.457496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.457496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.457496 (E_RNA) where: Base-Base interactions energy: -151.712 where: short stacking energy: -64.425 Base-Backbone interact. energy: 0.580 local terms energy: -87.325262 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -259.857965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.857965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.857965 (E_RNA) where: Base-Base interactions energy: -179.872 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.684 local terms energy: -79.301366 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -236.761985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.761985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.761985 (E_RNA) where: Base-Base interactions energy: -151.859 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.673 local terms energy: -84.229974 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -217.442452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.442452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.442452 (E_RNA) where: Base-Base interactions energy: -139.854 where: short stacking energy: -60.336 Base-Backbone interact. energy: -0.013 local terms energy: -77.575495 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -16.783 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -175.224737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.224737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.224737 (E_RNA) where: Base-Base interactions energy: -115.160 where: short stacking energy: -41.954 Base-Backbone interact. energy: -0.203 local terms energy: -59.862371 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -170.399718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.399718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.399718 (E_RNA) where: Base-Base interactions energy: -105.050 where: short stacking energy: -44.064 Base-Backbone interact. energy: -0.334 local terms energy: -65.015040 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -9.118 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -151.551451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.551451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.551451 (E_RNA) where: Base-Base interactions energy: -80.544 where: short stacking energy: -36.898 Base-Backbone interact. energy: -0.533 local terms energy: -70.474198 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -95.289597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.289597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.289597 (E_RNA) where: Base-Base interactions energy: -35.587 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.182 local terms energy: -59.520562 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -101.197982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.197982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.197982 (E_RNA) where: Base-Base interactions energy: -32.211 where: short stacking energy: -30.584 Base-Backbone interact. energy: 0.154 local terms energy: -69.141237 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -88.966864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.966864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.966864 (E_RNA) where: Base-Base interactions energy: -30.059 where: short stacking energy: -30.059 Base-Backbone interact. energy: -0.112 local terms energy: -58.796037 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -272.275713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.275713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.275713 (E_RNA) where: Base-Base interactions energy: -182.912 where: short stacking energy: -71.007 Base-Backbone interact. energy: 0.126 local terms energy: -89.490352 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -11.729 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: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -229.689480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.689480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.689480 (E_RNA) where: Base-Base interactions energy: -152.887 where: short stacking energy: -59.320 Base-Backbone interact. energy: -0.027 local terms energy: -76.775542 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -222.241938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.241938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.241938 (E_RNA) where: Base-Base interactions energy: -155.038 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.156 local terms energy: -67.047902 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -228.705266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.705266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.705266 (E_RNA) where: Base-Base interactions energy: -143.422 where: short stacking energy: -62.007 Base-Backbone interact. energy: -0.069 local terms energy: -85.214609 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -183.967627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.967627 (E_RNA) where: Base-Base interactions energy: -110.705 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.126 local terms energy: -73.135732 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -11.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -196.338808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.338808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.338808 (E_RNA) where: Base-Base interactions energy: -123.328 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.067 local terms energy: -72.943373 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -16.938 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -95.871546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.871546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.871546 (E_RNA) where: Base-Base interactions energy: -36.133 where: short stacking energy: -26.221 Base-Backbone interact. energy: 0.406 local terms energy: -60.144137 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -143.697397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.697397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.697397 (E_RNA) where: Base-Base interactions energy: -72.097 where: short stacking energy: -27.714 Base-Backbone interact. energy: -0.128 local terms energy: -71.472347 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -88.600345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.600345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.600345 (E_RNA) where: Base-Base interactions energy: -33.128 where: short stacking energy: -12.122 Base-Backbone interact. energy: -0.627 local terms energy: -54.845289 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: 2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -78.453777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.453777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.453777 (E_RNA) where: Base-Base interactions energy: -33.836 where: short stacking energy: -22.684 Base-Backbone interact. energy: 0.831 local terms energy: -45.448704 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -9.317 flat angles P-C4'-P energy: -8.340 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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -258.669529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669529 (E_RNA) where: Base-Base interactions energy: -177.308 where: short stacking energy: -62.589 Base-Backbone interact. energy: 0.191 local terms energy: -81.552340 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -232.934356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.934356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.934356 (E_RNA) where: Base-Base interactions energy: -154.716 where: short stacking energy: -62.658 Base-Backbone interact. energy: -0.247 local terms energy: -77.971938 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -16.138 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: 313 Temperature: 1.000000 Total energy: -219.282076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.282076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.282076 (E_RNA) where: Base-Base interactions energy: -137.797 where: short stacking energy: -61.423 Base-Backbone interact. energy: -0.106 local terms energy: -81.379601 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -219.825552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.825552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.825552 (E_RNA) where: Base-Base interactions energy: -140.705 where: short stacking energy: -53.667 Base-Backbone interact. energy: -0.023 local terms energy: -79.097546 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -186.639940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.639940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.639940 (E_RNA) where: Base-Base interactions energy: -110.748 where: short stacking energy: -48.116 Base-Backbone interact. energy: -0.046 local terms energy: -75.845511 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -185.736500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.736500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.736500 (E_RNA) where: Base-Base interactions energy: -121.303 where: short stacking energy: -59.390 Base-Backbone interact. energy: 0.486 local terms energy: -64.919505 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -19.238 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: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -95.909489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.909489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.909489 (E_RNA) where: Base-Base interactions energy: -33.339 where: short stacking energy: -28.638 Base-Backbone interact. energy: -0.128 local terms energy: -62.442017 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -154.335122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.335122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.335122 (E_RNA) where: Base-Base interactions energy: -94.823 where: short stacking energy: -35.443 Base-Backbone interact. energy: 0.175 local terms energy: -59.687115 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -98.350875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.350875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.350875 (E_RNA) where: Base-Base interactions energy: -37.425 where: short stacking energy: -25.661 Base-Backbone interact. energy: -2.233 local terms energy: -58.692716 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -76.872311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.872311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.872311 (E_RNA) where: Base-Base interactions energy: -21.998 where: short stacking energy: -19.751 Base-Backbone interact. energy: -0.119 local terms energy: -54.755294 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -241.467528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.467528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.467528 (E_RNA) where: Base-Base interactions energy: -161.840 where: short stacking energy: -63.452 Base-Backbone interact. energy: -1.082 local terms energy: -78.545503 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -16.553 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -254.326507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.326507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.326507 (E_RNA) where: Base-Base interactions energy: -171.139 where: short stacking energy: -77.900 Base-Backbone interact. energy: -1.769 local terms energy: -81.417881 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -229.647474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.647474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.647474 (E_RNA) where: Base-Base interactions energy: -149.882 where: short stacking energy: -61.138 Base-Backbone interact. energy: -0.190 local terms energy: -79.576374 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -19.648 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -218.092093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.092093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.092093 (E_RNA) where: Base-Base interactions energy: -140.721 where: short stacking energy: -54.773 Base-Backbone interact. energy: -0.186 local terms energy: -77.185301 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -16.926 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -213.343359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.343359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.343359 (E_RNA) where: Base-Base interactions energy: -137.027 where: short stacking energy: -62.522 Base-Backbone interact. energy: -0.005 local terms energy: -76.311681 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -7.386 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -166.812905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.812905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.812905 (E_RNA) where: Base-Base interactions energy: -90.458 where: short stacking energy: -43.872 Base-Backbone interact. energy: -0.023 local terms energy: -76.332056 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -172.285173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.285173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.285173 (E_RNA) where: Base-Base interactions energy: -111.952 where: short stacking energy: -47.877 Base-Backbone interact. energy: 0.692 local terms energy: -61.025140 where: bonds (distance) C4'-P energy: -6.815 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -11.772 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -96.971782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.971782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.971782 (E_RNA) where: Base-Base interactions energy: -39.374 where: short stacking energy: -31.560 Base-Backbone interact. energy: -0.175 local terms energy: -57.422630 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -101.244822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.244822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.244822 (E_RNA) where: Base-Base interactions energy: -42.075 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.062 local terms energy: -59.107387 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -13.970 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -99.877398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.877398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.877398 (E_RNA) where: Base-Base interactions energy: -40.325 where: short stacking energy: -29.893 Base-Backbone interact. energy: 1.985 local terms energy: -61.537280 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -10.444 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: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -235.629850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.629850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.629850 (E_RNA) where: Base-Base interactions energy: -149.874 where: short stacking energy: -64.542 Base-Backbone interact. energy: -0.067 local terms energy: -85.689440 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -254.283916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.283916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.283916 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.093 local terms energy: -86.710010 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -236.091626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.091626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.091626 (E_RNA) where: Base-Base interactions energy: -152.641 where: short stacking energy: -70.372 Base-Backbone interact. energy: -1.866 local terms energy: -81.584435 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -204.218573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.218573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.218573 (E_RNA) where: Base-Base interactions energy: -127.584 where: short stacking energy: -56.704 Base-Backbone interact. energy: -0.227 local terms energy: -76.407227 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -221.489255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.489255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.489255 (E_RNA) where: Base-Base interactions energy: -144.446 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.213 local terms energy: -76.830597 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -155.798719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.798719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.798719 (E_RNA) where: Base-Base interactions energy: -86.440 where: short stacking energy: -47.758 Base-Backbone interact. energy: -0.012 local terms energy: -69.346392 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -12.063 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -150.464545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.464545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.464545 (E_RNA) where: Base-Base interactions energy: -87.052 where: short stacking energy: -43.476 Base-Backbone interact. energy: 0.367 local terms energy: -63.779605 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -86.981390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.981390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.981390 (E_RNA) where: Base-Base interactions energy: -32.412 where: short stacking energy: -18.798 Base-Backbone interact. energy: -0.316 local terms energy: -54.252947 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -97.608432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.608432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.608432 (E_RNA) where: Base-Base interactions energy: -41.589 where: short stacking energy: -25.947 Base-Backbone interact. energy: 0.090 local terms energy: -56.109498 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -82.743729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.743729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.743729 (E_RNA) where: Base-Base interactions energy: -24.209 where: short stacking energy: -22.550 Base-Backbone interact. energy: -0.195 local terms energy: -58.339836 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -260.026198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.026198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.026198 (E_RNA) where: Base-Base interactions energy: -170.579 where: short stacking energy: -66.187 Base-Backbone interact. energy: -0.332 local terms energy: -89.115571 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -21.515 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -242.849409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.849409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.849409 (E_RNA) where: Base-Base interactions energy: -158.444 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.009 local terms energy: -84.396430 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -18.957 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: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -226.150866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.150866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150866 (E_RNA) where: Base-Base interactions energy: -155.983 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.393 local terms energy: -69.774119 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -208.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.328074 (E_RNA) where: Base-Base interactions energy: -130.634 where: short stacking energy: -66.337 Base-Backbone interact. energy: 0.260 local terms energy: -77.953708 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -225.448511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.448511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.448511 (E_RNA) where: Base-Base interactions energy: -147.780 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.047 local terms energy: -77.621772 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -20.718 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -151.316753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.316753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.316753 (E_RNA) where: Base-Base interactions energy: -99.425 where: short stacking energy: -31.068 Base-Backbone interact. energy: -1.631 local terms energy: -50.260631 where: bonds (distance) C4'-P energy: -7.027 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -142.544485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.544485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.544485 (E_RNA) where: Base-Base interactions energy: -76.592 where: short stacking energy: -43.960 Base-Backbone interact. energy: 0.232 local terms energy: -66.184810 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -90.627281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.627281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.627281 (E_RNA) where: Base-Base interactions energy: -33.271 where: short stacking energy: -23.293 Base-Backbone interact. energy: 0.072 local terms energy: -57.428201 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -93.253259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.253259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.253259 (E_RNA) where: Base-Base interactions energy: -34.949 where: short stacking energy: -24.260 Base-Backbone interact. energy: -0.269 local terms energy: -58.034579 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -80.815429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.815429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.815429 (E_RNA) where: Base-Base interactions energy: -24.324 where: short stacking energy: -15.231 Base-Backbone interact. energy: -0.336 local terms energy: -56.155162 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -258.090757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.090757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.090757 (E_RNA) where: Base-Base interactions energy: -167.940 where: short stacking energy: -66.694 Base-Backbone interact. energy: -1.084 local terms energy: -89.066724 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -240.347189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.347189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.347189 (E_RNA) where: Base-Base interactions energy: -153.522 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.214 local terms energy: -86.610768 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -19.101 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -233.732709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.732709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.732709 (E_RNA) where: Base-Base interactions energy: -157.508 where: short stacking energy: -58.482 Base-Backbone interact. energy: -1.171 local terms energy: -75.054186 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -14.466 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -229.342627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.342627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.342627 (E_RNA) where: Base-Base interactions energy: -151.867 where: short stacking energy: -61.451 Base-Backbone interact. energy: -1.077 local terms energy: -76.398526 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -201.791615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.791615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.791615 (E_RNA) where: Base-Base interactions energy: -125.552 where: short stacking energy: -51.707 Base-Backbone interact. energy: -0.157 local terms energy: -76.082577 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -182.889659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.889659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.889659 (E_RNA) where: Base-Base interactions energy: -110.739 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.004 local terms energy: -72.146825 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -17.148 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -153.342684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.342684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.342684 (E_RNA) where: Base-Base interactions energy: -96.796 where: short stacking energy: -34.578 Base-Backbone interact. energy: -0.170 local terms energy: -56.375879 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -93.634004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.634004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.634004 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -21.650 Base-Backbone interact. energy: -0.515 local terms energy: -53.138352 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -8.181 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: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -89.094905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.094905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.094905 (E_RNA) where: Base-Base interactions energy: -31.206 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.112 local terms energy: -57.776109 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -96.124493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.124493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.124493 (E_RNA) where: Base-Base interactions energy: -45.106 where: short stacking energy: -25.930 Base-Backbone interact. energy: -0.134 local terms energy: -50.884872 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: 3.658 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -255.332938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.332938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.332938 (E_RNA) where: Base-Base interactions energy: -167.868 where: short stacking energy: -65.411 Base-Backbone interact. energy: 1.093 local terms energy: -88.557583 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -20.630 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -246.181775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.181775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.181775 (E_RNA) where: Base-Base interactions energy: -154.742 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.012 local terms energy: -91.427632 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -235.672706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.672706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.672706 (E_RNA) where: Base-Base interactions energy: -156.062 where: short stacking energy: -66.106 Base-Backbone interact. energy: -1.350 local terms energy: -78.260260 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -219.660209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.660209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.660209 (E_RNA) where: Base-Base interactions energy: -144.547 where: short stacking energy: -61.356 Base-Backbone interact. energy: -0.095 local terms energy: -75.018904 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -198.642504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.642504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.642504 (E_RNA) where: Base-Base interactions energy: -121.962 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.116 local terms energy: -76.564861 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -166.663328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.663328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.663328 (E_RNA) where: Base-Base interactions energy: -98.426 where: short stacking energy: -38.128 Base-Backbone interact. energy: -0.176 local terms energy: -68.061313 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -118.149288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.149288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.149288 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -27.955 Base-Backbone interact. energy: -0.472 local terms energy: -67.638323 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -10.762 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: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -86.605635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.605635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.605635 (E_RNA) where: Base-Base interactions energy: -28.225 where: short stacking energy: -13.188 Base-Backbone interact. energy: 0.678 local terms energy: -59.058340 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -92.609972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.609972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.609972 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -25.340 Base-Backbone interact. energy: -0.206 local terms energy: -54.987344 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -78.018740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.018740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.018740 (E_RNA) where: Base-Base interactions energy: -26.282 where: short stacking energy: -17.427 Base-Backbone interact. energy: -0.240 local terms energy: -51.496353 where: bonds (distance) C4'-P energy: -8.029 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -256.541558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.541558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.541558 (E_RNA) where: Base-Base interactions energy: -166.257 where: short stacking energy: -64.550 Base-Backbone interact. energy: -1.084 local terms energy: -89.200543 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -230.420181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.420181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.420181 (E_RNA) where: Base-Base interactions energy: -148.116 where: short stacking energy: -62.246 Base-Backbone interact. energy: -0.079 local terms energy: -82.225448 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -18.494 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -232.385643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.385643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.385643 (E_RNA) where: Base-Base interactions energy: -150.364 where: short stacking energy: -64.231 Base-Backbone interact. energy: -0.825 local terms energy: -81.196503 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -20.437 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -225.244803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.244803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.244803 (E_RNA) where: Base-Base interactions energy: -149.089 where: short stacking energy: -61.551 Base-Backbone interact. energy: -0.887 local terms energy: -75.269163 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -193.482656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.482656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.482656 (E_RNA) where: Base-Base interactions energy: -114.088 where: short stacking energy: -50.078 Base-Backbone interact. energy: -0.127 local terms energy: -79.267079 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -163.575216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.575216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.575216 (E_RNA) where: Base-Base interactions energy: -92.233 where: short stacking energy: -47.585 Base-Backbone interact. energy: -0.238 local terms energy: -71.104234 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -109.503158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.503158 (E_RNA) where: Base-Base interactions energy: -36.221 where: short stacking energy: -33.009 Base-Backbone interact. energy: -0.174 local terms energy: -73.108979 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -94.824117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.824117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.824117 (E_RNA) where: Base-Base interactions energy: -33.675 where: short stacking energy: -29.188 Base-Backbone interact. energy: 0.196 local terms energy: -61.344859 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -13.373 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: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -106.250852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.250852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.250852 (E_RNA) where: Base-Base interactions energy: -46.282 where: short stacking energy: -24.133 Base-Backbone interact. energy: -0.191 local terms energy: -59.778124 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -78.814114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.814114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.814114 (E_RNA) where: Base-Base interactions energy: -27.546 where: short stacking energy: -19.006 Base-Backbone interact. energy: -0.672 local terms energy: -50.596204 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -236.456309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.456309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.456309 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -64.063 Base-Backbone interact. energy: -0.277 local terms energy: -76.433208 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -242.284987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.284987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.284987 (E_RNA) where: Base-Base interactions energy: -173.546 where: short stacking energy: -60.028 Base-Backbone interact. energy: 0.392 local terms energy: -69.131061 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -4.369 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: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -229.556072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.556072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.556072 (E_RNA) where: Base-Base interactions energy: -149.716 where: short stacking energy: -56.774 Base-Backbone interact. energy: -0.258 local terms energy: -79.581588 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -16.616 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -221.582687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.582687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.582687 (E_RNA) where: Base-Base interactions energy: -142.924 where: short stacking energy: -59.866 Base-Backbone interact. energy: -0.062 local terms energy: -78.596615 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -158.887364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.887364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.887364 (E_RNA) where: Base-Base interactions energy: -95.240 where: short stacking energy: -38.853 Base-Backbone interact. energy: 0.921 local terms energy: -64.568320 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -11.456 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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -182.382930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.382930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.382930 (E_RNA) where: Base-Base interactions energy: -116.510 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.079 local terms energy: -65.793898 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -125.978556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.978556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.978556 (E_RNA) where: Base-Base interactions energy: -60.457 where: short stacking energy: -36.165 Base-Backbone interact. energy: 0.799 local terms energy: -66.320415 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -9.405 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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -87.891836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.891836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.891836 (E_RNA) where: Base-Base interactions energy: -36.012 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.407 local terms energy: -51.473479 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -7.633 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -87.339604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.339604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.339604 (E_RNA) where: Base-Base interactions energy: -28.788 where: short stacking energy: -24.631 Base-Backbone interact. energy: -0.202 local terms energy: -58.349391 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -81.458960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.458960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.458960 (E_RNA) where: Base-Base interactions energy: -41.554 where: short stacking energy: -18.731 Base-Backbone interact. energy: 0.129 local terms energy: -40.034209 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: 3.342 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: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -249.250770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.250770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.250770 (E_RNA) where: Base-Base interactions energy: -158.906 where: short stacking energy: -67.452 Base-Backbone interact. energy: -1.225 local terms energy: -89.119671 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -247.644085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.644085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.644085 (E_RNA) where: Base-Base interactions energy: -166.814 where: short stacking energy: -60.751 Base-Backbone interact. energy: 0.322 local terms energy: -81.152064 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -14.384 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: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -222.289460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.289460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.289460 (E_RNA) where: Base-Base interactions energy: -142.092 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.418 local terms energy: -79.779459 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -224.194083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.194083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.194083 (E_RNA) where: Base-Base interactions energy: -147.588 where: short stacking energy: -63.897 Base-Backbone interact. energy: -0.137 local terms energy: -76.468819 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -20.042 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -185.086865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.086865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.086865 (E_RNA) where: Base-Base interactions energy: -111.988 where: short stacking energy: -52.287 Base-Backbone interact. energy: -0.961 local terms energy: -72.137559 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -121.950913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.950913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.950913 (E_RNA) where: Base-Base interactions energy: -53.692 where: short stacking energy: -41.613 Base-Backbone interact. energy: -0.182 local terms energy: -68.077539 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -9.590 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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -195.891867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.891867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.891867 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -64.825 Base-Backbone interact. energy: -0.382 local terms energy: -78.785190 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -21.863 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -90.567023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.567023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.567023 (E_RNA) where: Base-Base interactions energy: -29.003 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.242 local terms energy: -61.322199 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -11.695 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -89.393758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.393758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.393758 (E_RNA) where: Base-Base interactions energy: -32.589 where: short stacking energy: -23.572 Base-Backbone interact. energy: 0.144 local terms energy: -56.948109 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -10.714 flat angles P-C4'-P energy: -13.156 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -85.205157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.205157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.205157 (E_RNA) where: Base-Base interactions energy: -25.997 where: short stacking energy: -24.608 Base-Backbone interact. energy: -0.226 local terms energy: -58.982056 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: 2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -253.625951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.625951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.625951 (E_RNA) where: Base-Base interactions energy: -172.478 where: short stacking energy: -57.216 Base-Backbone interact. energy: -1.192 local terms energy: -79.955641 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -250.147365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.147365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.147365 (E_RNA) where: Base-Base interactions energy: -166.860 where: short stacking energy: -69.916 Base-Backbone interact. energy: -0.369 local terms energy: -82.918414 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -226.182577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.182577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.182577 (E_RNA) where: Base-Base interactions energy: -139.392 where: short stacking energy: -61.055 Base-Backbone interact. energy: -0.035 local terms energy: -86.755625 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -223.282339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.282339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.282339 (E_RNA) where: Base-Base interactions energy: -146.623 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.018 local terms energy: -76.641288 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -169.349033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.349033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.349033 (E_RNA) where: Base-Base interactions energy: -101.380 where: short stacking energy: -44.341 Base-Backbone interact. energy: -0.383 local terms energy: -67.586157 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -10.996 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -115.171303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.171303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.171303 (E_RNA) where: Base-Base interactions energy: -50.550 where: short stacking energy: -36.741 Base-Backbone interact. energy: -0.371 local terms energy: -64.249560 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -0.156 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: 322 Temperature: 1.200000 Total energy: -171.798953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.798953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.798953 (E_RNA) where: Base-Base interactions energy: -108.813 where: short stacking energy: -54.206 Base-Backbone interact. energy: -0.038 local terms energy: -62.948221 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -10.241 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -89.601959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.601959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.601959 (E_RNA) where: Base-Base interactions energy: -23.681 where: short stacking energy: -23.681 Base-Backbone interact. energy: -0.220 local terms energy: -65.701198 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -98.145722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.145722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.145722 (E_RNA) where: Base-Base interactions energy: -42.874 where: short stacking energy: -34.010 Base-Backbone interact. energy: -0.780 local terms energy: -54.491794 where: bonds (distance) C4'-P energy: -7.933 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -80.093283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.093283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.093283 (E_RNA) where: Base-Base interactions energy: -24.381 where: short stacking energy: -10.785 Base-Backbone interact. energy: -0.696 local terms energy: -55.016676 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -243.124421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.124421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.124421 (E_RNA) where: Base-Base interactions energy: -158.000 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.281 local terms energy: -84.842896 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -227.545652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.545652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.545652 (E_RNA) where: Base-Base interactions energy: -150.605 where: short stacking energy: -66.501 Base-Backbone interact. energy: -0.233 local terms energy: -76.707614 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -233.613757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.613757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.613757 (E_RNA) where: Base-Base interactions energy: -155.410 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.189 local terms energy: -78.014748 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -16.525 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: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -219.065588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.065588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.065588 (E_RNA) where: Base-Base interactions energy: -138.231 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.109 local terms energy: -80.725705 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -14.386 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -184.715485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.715485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.715485 (E_RNA) where: Base-Base interactions energy: -110.212 where: short stacking energy: -57.313 Base-Backbone interact. energy: -0.057 local terms energy: -74.446602 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -188.676032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.676032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.676032 (E_RNA) where: Base-Base interactions energy: -117.948 where: short stacking energy: -49.583 Base-Backbone interact. energy: -0.131 local terms energy: -70.597116 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -16.726 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: 323 Temperature: 1.200000 Total energy: -110.046718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.046718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.046718 (E_RNA) where: Base-Base interactions energy: -48.511 where: short stacking energy: -40.436 Base-Backbone interact. energy: -0.102 local terms energy: -61.434021 where: bonds (distance) C4'-P energy: -7.928 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -8.210 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -96.368194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.368194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.368194 (E_RNA) where: Base-Base interactions energy: -41.409 where: short stacking energy: -30.574 Base-Backbone interact. energy: -0.296 local terms energy: -54.663674 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -83.537916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.537916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.537916 (E_RNA) where: Base-Base interactions energy: -34.576 where: short stacking energy: -23.047 Base-Backbone interact. energy: -0.271 local terms energy: -48.691443 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -7.850 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -87.082044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.082044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.082044 (E_RNA) where: Base-Base interactions energy: -20.361 where: short stacking energy: -20.361 Base-Backbone interact. energy: -0.082 local terms energy: -66.639144 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -242.104378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.104378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.104378 (E_RNA) where: Base-Base interactions energy: -155.733 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.371 local terms energy: -85.999749 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -233.093498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.093498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.093498 (E_RNA) where: Base-Base interactions energy: -150.108 where: short stacking energy: -58.121 Base-Backbone interact. energy: -0.056 local terms energy: -82.930217 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -236.671949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.671949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.671949 (E_RNA) where: Base-Base interactions energy: -150.791 where: short stacking energy: -61.161 Base-Backbone interact. energy: -0.261 local terms energy: -85.619753 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -214.025883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.025883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.025883 (E_RNA) where: Base-Base interactions energy: -135.457 where: short stacking energy: -67.145 Base-Backbone interact. energy: -0.023 local terms energy: -78.545487 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -211.809647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.809647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.809647 (E_RNA) where: Base-Base interactions energy: -130.052 where: short stacking energy: -60.870 Base-Backbone interact. energy: -0.101 local terms energy: -81.656562 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -21.444 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -184.199296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.199296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.199296 (E_RNA) where: Base-Base interactions energy: -106.868 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.612 local terms energy: -76.719257 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -9.705 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -95.438171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.438171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.438171 (E_RNA) where: Base-Base interactions energy: -25.199 where: short stacking energy: -23.482 Base-Backbone interact. energy: -0.177 local terms energy: -70.062262 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -92.903396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.903396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.903396 (E_RNA) where: Base-Base interactions energy: -40.921 where: short stacking energy: -22.055 Base-Backbone interact. energy: -0.803 local terms energy: -51.179748 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: 0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -94.604681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.604681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.604681 (E_RNA) where: Base-Base interactions energy: -46.561 where: short stacking energy: -37.972 Base-Backbone interact. energy: -0.193 local terms energy: -47.850888 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -8.408 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -86.036769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.036769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.036769 (E_RNA) where: Base-Base interactions energy: -32.183 where: short stacking energy: -25.196 Base-Backbone interact. energy: -0.039 local terms energy: -53.814913 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -233.633603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.633603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.633603 (E_RNA) where: Base-Base interactions energy: -155.429 where: short stacking energy: -63.144 Base-Backbone interact. energy: -0.099 local terms energy: -78.104793 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -244.305563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.305563 (E_RNA) where: Base-Base interactions energy: -170.596 where: short stacking energy: -74.859 Base-Backbone interact. energy: 0.543 local terms energy: -74.253502 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -10.031 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -245.585236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.585236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.585236 (E_RNA) where: Base-Base interactions energy: -158.781 where: short stacking energy: -65.131 Base-Backbone interact. energy: -0.686 local terms energy: -86.118575 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -11.177 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: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -216.827489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.827489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.827489 (E_RNA) where: Base-Base interactions energy: -134.857 where: short stacking energy: -55.862 Base-Backbone interact. energy: -0.345 local terms energy: -81.625023 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -20.347 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -216.098101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.098101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.098101 (E_RNA) where: Base-Base interactions energy: -143.073 where: short stacking energy: -64.808 Base-Backbone interact. energy: -0.647 local terms energy: -72.378177 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -171.387063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.387063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.387063 (E_RNA) where: Base-Base interactions energy: -110.198 where: short stacking energy: -49.523 Base-Backbone interact. energy: -0.169 local terms energy: -61.020591 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -94.130381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.130381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.130381 (E_RNA) where: Base-Base interactions energy: -27.893 where: short stacking energy: -26.003 Base-Backbone interact. energy: -0.060 local terms energy: -66.176901 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -4.837 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -108.520076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.520076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.520076 (E_RNA) where: Base-Base interactions energy: -43.679 where: short stacking energy: -40.440 Base-Backbone interact. energy: 1.291 local terms energy: -66.131942 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -92.783675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.783675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.783675 (E_RNA) where: Base-Base interactions energy: -38.271 where: short stacking energy: -38.123 Base-Backbone interact. energy: 0.614 local terms energy: -55.127209 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -81.851660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.851660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.851660 (E_RNA) where: Base-Base interactions energy: -23.300 where: short stacking energy: -12.288 Base-Backbone interact. energy: -0.227 local terms energy: -58.324085 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -246.178326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.178326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.178326 (E_RNA) where: Base-Base interactions energy: -165.443 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.408 local terms energy: -80.327180 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -228.705111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.705111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.705111 (E_RNA) where: Base-Base interactions energy: -147.957 where: short stacking energy: -64.686 Base-Backbone interact. energy: -0.032 local terms energy: -80.715914 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -201.258138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.258138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.258138 (E_RNA) where: Base-Base interactions energy: -123.115 where: short stacking energy: -62.651 Base-Backbone interact. energy: -0.053 local terms energy: -78.090814 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -19.318 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -231.743105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.743105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.743105 (E_RNA) where: Base-Base interactions energy: -150.268 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.632 local terms energy: -80.843280 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -13.663 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -185.003016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.003016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.003016 (E_RNA) where: Base-Base interactions energy: -115.904 where: short stacking energy: -59.359 Base-Backbone interact. energy: -0.170 local terms energy: -68.928445 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -13.562 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -188.826584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.826584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.826584 (E_RNA) where: Base-Base interactions energy: -116.093 where: short stacking energy: -57.002 Base-Backbone interact. energy: -0.036 local terms energy: -72.698055 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -92.879473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.879473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.879473 (E_RNA) where: Base-Base interactions energy: -33.042 where: short stacking energy: -27.505 Base-Backbone interact. energy: -1.339 local terms energy: -58.499005 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -91.985738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.985738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.985738 (E_RNA) where: Base-Base interactions energy: -32.171 where: short stacking energy: -28.025 Base-Backbone interact. energy: -0.179 local terms energy: -59.635831 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -85.284075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.284075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.284075 (E_RNA) where: Base-Base interactions energy: -37.402 where: short stacking energy: -15.177 Base-Backbone interact. energy: -0.566 local terms energy: -47.315854 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -7.972 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -82.958502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.958502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.958502 (E_RNA) where: Base-Base interactions energy: -23.210 where: short stacking energy: -22.500 Base-Backbone interact. energy: -0.657 local terms energy: -59.090898 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -252.656023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.656023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.656023 (E_RNA) where: Base-Base interactions energy: -164.180 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.371 local terms energy: -88.104408 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -23.328 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: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -209.320325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.320325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.320325 (E_RNA) where: Base-Base interactions energy: -125.590 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.074 local terms energy: -83.655860 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -232.020221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.020221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.020221 (E_RNA) where: Base-Base interactions energy: -154.757 where: short stacking energy: -62.766 Base-Backbone interact. energy: -0.228 local terms energy: -77.034634 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -18.667 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -238.684271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.684271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.684271 (E_RNA) where: Base-Base interactions energy: -169.913 where: short stacking energy: -59.042 Base-Backbone interact. energy: -2.069 local terms energy: -66.702296 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -7.495 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: 327 Temperature: 1.100000 Total energy: -199.042314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.042314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.042314 (E_RNA) where: Base-Base interactions energy: -137.320 where: short stacking energy: -56.001 Base-Backbone interact. energy: -0.041 local terms energy: -61.681428 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -177.309424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.309424 (E_RNA) where: Base-Base interactions energy: -109.391 where: short stacking energy: -38.587 Base-Backbone interact. energy: 1.003 local terms energy: -68.921238 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -104.189260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.189260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.189260 (E_RNA) where: Base-Base interactions energy: -40.858 where: short stacking energy: -32.759 Base-Backbone interact. energy: -0.187 local terms energy: -63.143401 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -128.101367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.101367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.101367 (E_RNA) where: Base-Base interactions energy: -67.912 where: short stacking energy: -31.485 Base-Backbone interact. energy: 0.221 local terms energy: -60.410101 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -95.373554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.373554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.373554 (E_RNA) where: Base-Base interactions energy: -43.605 where: short stacking energy: -25.284 Base-Backbone interact. energy: -1.532 local terms energy: -50.236115 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -1.386 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -91.792260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.792260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.792260 (E_RNA) where: Base-Base interactions energy: -33.131 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.054 local terms energy: -58.607345 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -249.953858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.953858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.953858 (E_RNA) where: Base-Base interactions energy: -161.775 where: short stacking energy: -66.149 Base-Backbone interact. energy: -0.112 local terms energy: -88.066082 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -210.938083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.938083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.938083 (E_RNA) where: Base-Base interactions energy: -118.405 where: short stacking energy: -69.351 Base-Backbone interact. energy: -0.782 local terms energy: -91.750345 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -21.354 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -236.099583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.099583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.099583 (E_RNA) where: Base-Base interactions energy: -154.436 where: short stacking energy: -54.536 Base-Backbone interact. energy: -1.854 local terms energy: -79.808764 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -16.811 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: 328 Temperature: 1.050000 Total energy: -218.545650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.545650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.545650 (E_RNA) where: Base-Base interactions energy: -145.655 where: short stacking energy: -63.182 Base-Backbone interact. energy: -0.120 local terms energy: -72.770967 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -15.934 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -188.873696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.873696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.873696 (E_RNA) where: Base-Base interactions energy: -122.274 where: short stacking energy: -47.740 Base-Backbone interact. energy: -0.428 local terms energy: -66.172111 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -157.726334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.726334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.726334 (E_RNA) where: Base-Base interactions energy: -97.358 where: short stacking energy: -47.239 Base-Backbone interact. energy: -0.838 local terms energy: -59.530209 where: bonds (distance) C4'-P energy: -4.144 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -3.944 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -98.377053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.377053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.377053 (E_RNA) where: Base-Base interactions energy: -28.779 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.053 local terms energy: -69.544663 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -3.822 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -95.523121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.523121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.523121 (E_RNA) where: Base-Base interactions energy: -34.235 where: short stacking energy: -34.276 Base-Backbone interact. energy: -0.174 local terms energy: -61.114807 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -81.275496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.275496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.275496 (E_RNA) where: Base-Base interactions energy: -23.510 where: short stacking energy: -6.292 Base-Backbone interact. energy: 0.280 local terms energy: -58.045325 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -91.105799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.105799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.105799 (E_RNA) where: Base-Base interactions energy: -35.865 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.068 local terms energy: -55.173075 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -237.873810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.873810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.873810 (E_RNA) where: Base-Base interactions energy: -152.967 where: short stacking energy: -60.773 Base-Backbone interact. energy: -0.404 local terms energy: -84.502812 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -247.931381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.931381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.931381 (E_RNA) where: Base-Base interactions energy: -168.609 where: short stacking energy: -54.626 Base-Backbone interact. energy: -0.513 local terms energy: -78.809327 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -212.978403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.978403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.978403 (E_RNA) where: Base-Base interactions energy: -125.735 where: short stacking energy: -57.963 Base-Backbone interact. energy: 0.900 local terms energy: -88.143360 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -219.525365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.525365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.525365 (E_RNA) where: Base-Base interactions energy: -145.616 where: short stacking energy: -54.337 Base-Backbone interact. energy: 0.563 local terms energy: -74.472652 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -211.663408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.663408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.663408 (E_RNA) where: Base-Base interactions energy: -136.682 where: short stacking energy: -53.140 Base-Backbone interact. energy: 0.349 local terms energy: -75.330606 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -16.768 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -153.240205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.240205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.240205 (E_RNA) where: Base-Base interactions energy: -83.187 where: short stacking energy: -34.898 Base-Backbone interact. energy: -0.899 local terms energy: -69.153591 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -101.715505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.715505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715505 (E_RNA) where: Base-Base interactions energy: -38.986 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.557 local terms energy: -62.172290 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -93.314405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.314405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.314405 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -31.280 Base-Backbone interact. energy: -0.159 local terms energy: -57.463199 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -90.936981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.936981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.936981 (E_RNA) where: Base-Base interactions energy: -39.290 where: short stacking energy: -18.387 Base-Backbone interact. energy: -0.273 local terms energy: -51.373549 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -8.691 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: 2.691 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -88.680567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.680567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.680567 (E_RNA) where: Base-Base interactions energy: -29.362 where: short stacking energy: -19.895 Base-Backbone interact. energy: -0.562 local terms energy: -58.756490 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -241.726612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.726612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726612 (E_RNA) where: Base-Base interactions energy: -160.013 where: short stacking energy: -63.947 Base-Backbone interact. energy: -1.021 local terms energy: -80.692826 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -239.725796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.725796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.725796 (E_RNA) where: Base-Base interactions energy: -158.877 where: short stacking energy: -71.137 Base-Backbone interact. energy: -0.631 local terms energy: -80.218258 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -211.936300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.936300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.936300 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -58.277 Base-Backbone interact. energy: 0.407 local terms energy: -70.308551 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -214.530889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.530889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.530889 (E_RNA) where: Base-Base interactions energy: -136.359 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.075 local terms energy: -78.096804 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -204.743076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.743076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.743076 (E_RNA) where: Base-Base interactions energy: -125.559 where: short stacking energy: -50.490 Base-Backbone interact. energy: -0.115 local terms energy: -79.069699 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -149.162139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.162139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.162139 (E_RNA) where: Base-Base interactions energy: -83.472 where: short stacking energy: -45.678 Base-Backbone interact. energy: -0.019 local terms energy: -65.671434 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -103.840466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.840466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.840466 (E_RNA) where: Base-Base interactions energy: -36.204 where: short stacking energy: -24.392 Base-Backbone interact. energy: 0.565 local terms energy: -68.201949 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -94.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.598654 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -22.963 Base-Backbone interact. energy: 2.845 local terms energy: -61.718270 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -86.790936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.790936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.790936 (E_RNA) where: Base-Base interactions energy: -30.141 where: short stacking energy: -24.238 Base-Backbone interact. energy: -0.293 local terms energy: -56.356886 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -94.037571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.037571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.037571 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -18.313 Base-Backbone interact. energy: -0.069 local terms energy: -57.796822 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: 2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -259.646079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.646079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.646079 (E_RNA) where: Base-Base interactions energy: -170.606 where: short stacking energy: -64.358 Base-Backbone interact. energy: -1.218 local terms energy: -87.822431 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -6.705 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -241.051783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.051783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.051783 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.222 local terms energy: -79.975817 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -211.405546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.405546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.405546 (E_RNA) where: Base-Base interactions energy: -136.103 where: short stacking energy: -50.680 Base-Backbone interact. energy: -2.345 local terms energy: -72.957989 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -211.735263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.735263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.735263 (E_RNA) where: Base-Base interactions energy: -132.629 where: short stacking energy: -53.102 Base-Backbone interact. energy: -0.477 local terms energy: -78.629237 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -18.435 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -194.389430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.389430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.389430 (E_RNA) where: Base-Base interactions energy: -110.322 where: short stacking energy: -50.843 Base-Backbone interact. energy: -0.133 local terms energy: -83.934186 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -142.378749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.378749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.378749 (E_RNA) where: Base-Base interactions energy: -79.539 where: short stacking energy: -34.318 Base-Backbone interact. energy: -0.007 local terms energy: -62.831895 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -108.142527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.142527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.142527 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -24.783 Base-Backbone interact. energy: -1.062 local terms energy: -59.273471 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -12.994 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -95.118027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.118027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.118027 (E_RNA) where: Base-Base interactions energy: -40.169 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.304 local terms energy: -54.645217 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -85.166552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.166552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.166552 (E_RNA) where: Base-Base interactions energy: -37.989 where: short stacking energy: -20.364 Base-Backbone interact. energy: -0.219 local terms energy: -46.958408 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -80.264985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.264985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.264985 (E_RNA) where: Base-Base interactions energy: -23.041 where: short stacking energy: -21.741 Base-Backbone interact. energy: -0.176 local terms energy: -57.048193 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -3.499 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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -259.289934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.289934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.289934 (E_RNA) where: Base-Base interactions energy: -168.897 where: short stacking energy: -69.528 Base-Backbone interact. energy: -0.145 local terms energy: -90.248015 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -241.268374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.268374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.268374 (E_RNA) where: Base-Base interactions energy: -154.532 where: short stacking energy: -65.989 Base-Backbone interact. energy: -0.367 local terms energy: -86.369775 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -210.465256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.465256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.465256 (E_RNA) where: Base-Base interactions energy: -135.701 where: short stacking energy: -51.340 Base-Backbone interact. energy: -0.096 local terms energy: -74.668221 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -2.901 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: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -218.035954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.035954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.035954 (E_RNA) where: Base-Base interactions energy: -140.543 where: short stacking energy: -63.081 Base-Backbone interact. energy: -0.655 local terms energy: -76.837790 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -186.396162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.396162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.396162 (E_RNA) where: Base-Base interactions energy: -117.493 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.085 local terms energy: -68.817969 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -13.020 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -168.602091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.602091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.602091 (E_RNA) where: Base-Base interactions energy: -101.488 where: short stacking energy: -46.554 Base-Backbone interact. energy: -0.048 local terms energy: -67.066279 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -116.056089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.056089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.056089 (E_RNA) where: Base-Base interactions energy: -60.662 where: short stacking energy: -29.638 Base-Backbone interact. energy: -1.527 local terms energy: -53.866483 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -93.583046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.583046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.583046 (E_RNA) where: Base-Base interactions energy: -37.614 where: short stacking energy: -37.614 Base-Backbone interact. energy: 0.357 local terms energy: -56.326180 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -89.463678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.463678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.463678 (E_RNA) where: Base-Base interactions energy: -35.045 where: short stacking energy: -5.856 Base-Backbone interact. energy: 0.115 local terms energy: -54.533321 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -75.137982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.137982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.137982 (E_RNA) where: Base-Base interactions energy: -30.017 where: short stacking energy: -24.415 Base-Backbone interact. energy: 0.580 local terms energy: -45.700214 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -6.865 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -259.111178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.111178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.111178 (E_RNA) where: Base-Base interactions energy: -174.110 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.212 local terms energy: -84.789397 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -253.322128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.322128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.322128 (E_RNA) where: Base-Base interactions energy: -166.080 where: short stacking energy: -67.644 Base-Backbone interact. energy: -1.044 local terms energy: -86.197792 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -20.208 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -215.725378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.725378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.725378 (E_RNA) where: Base-Base interactions energy: -137.473 where: short stacking energy: -54.903 Base-Backbone interact. energy: -0.275 local terms energy: -77.977225 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -210.877265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.877265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.877265 (E_RNA) where: Base-Base interactions energy: -134.467 where: short stacking energy: -52.190 Base-Backbone interact. energy: -2.151 local terms energy: -74.259553 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -190.195245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.195245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.195245 (E_RNA) where: Base-Base interactions energy: -108.235 where: short stacking energy: -50.869 Base-Backbone interact. energy: -0.087 local terms energy: -81.873078 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -154.656843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.656843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.656843 (E_RNA) where: Base-Base interactions energy: -83.096 where: short stacking energy: -51.030 Base-Backbone interact. energy: -0.196 local terms energy: -71.364585 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -12.701 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -104.518896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.518896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.518896 (E_RNA) where: Base-Base interactions energy: -39.296 where: short stacking energy: -28.620 Base-Backbone interact. energy: -0.057 local terms energy: -65.166480 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -98.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.852621 (E_RNA) where: Base-Base interactions energy: -45.261 where: short stacking energy: -29.243 Base-Backbone interact. energy: 0.091 local terms energy: -53.683001 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -89.192027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.192027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.192027 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -27.351 Base-Backbone interact. energy: -0.262 local terms energy: -52.834379 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -83.561528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.561528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.561528 (E_RNA) where: Base-Base interactions energy: -29.589 where: short stacking energy: -29.589 Base-Backbone interact. energy: 0.302 local terms energy: -54.274096 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -7.341 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -11.492 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -265.661143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.661143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.661143 (E_RNA) where: Base-Base interactions energy: -173.642 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.151 local terms energy: -91.867555 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -249.398196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.398196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.398196 (E_RNA) where: Base-Base interactions energy: -169.796 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.208 local terms energy: -79.394447 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -224.287703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.287703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.287703 (E_RNA) where: Base-Base interactions energy: -145.736 where: short stacking energy: -51.344 Base-Backbone interact. energy: -0.342 local terms energy: -78.208979 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -17.668 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -198.041049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.041049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.041049 (E_RNA) where: Base-Base interactions energy: -123.085 where: short stacking energy: -49.622 Base-Backbone interact. energy: -0.230 local terms energy: -74.726175 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -209.778055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.778055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.778055 (E_RNA) where: Base-Base interactions energy: -126.772 where: short stacking energy: -66.125 Base-Backbone interact. energy: 0.156 local terms energy: -83.162648 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -13.608 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: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -148.268423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.268423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.268423 (E_RNA) where: Base-Base interactions energy: -82.295 where: short stacking energy: -47.335 Base-Backbone interact. energy: 0.522 local terms energy: -66.495006 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -10.398 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -105.080909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.080909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.080909 (E_RNA) where: Base-Base interactions energy: -38.019 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.176 local terms energy: -66.886233 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -91.734736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.734736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.734736 (E_RNA) where: Base-Base interactions energy: -36.548 where: short stacking energy: -32.564 Base-Backbone interact. energy: 0.726 local terms energy: -55.912491 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -89.208174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.208174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.208174 (E_RNA) where: Base-Base interactions energy: -41.452 where: short stacking energy: -22.533 Base-Backbone interact. energy: 0.014 local terms energy: -47.770293 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -92.232174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.232174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.232174 (E_RNA) where: Base-Base interactions energy: -38.061 where: short stacking energy: -17.904 Base-Backbone interact. energy: 1.002 local terms energy: -55.172323 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -257.129334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.129334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.129334 (E_RNA) where: Base-Base interactions energy: -177.108 where: short stacking energy: -67.243 Base-Backbone interact. energy: -0.180 local terms energy: -79.841028 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -253.953759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.953759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.953759 (E_RNA) where: Base-Base interactions energy: -171.311 where: short stacking energy: -65.016 Base-Backbone interact. energy: -0.294 local terms energy: -82.348923 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -223.417098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.417098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.417098 (E_RNA) where: Base-Base interactions energy: -149.226 where: short stacking energy: -58.383 Base-Backbone interact. energy: 0.855 local terms energy: -75.046228 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -17.655 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -186.891994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.891994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.891994 (E_RNA) where: Base-Base interactions energy: -112.675 where: short stacking energy: -47.112 Base-Backbone interact. energy: -0.338 local terms energy: -73.878629 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.494 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -205.190806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.190806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.190806 (E_RNA) where: Base-Base interactions energy: -132.721 where: short stacking energy: -60.199 Base-Backbone interact. energy: -0.099 local terms energy: -72.371274 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -176.691957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.691957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.691957 (E_RNA) where: Base-Base interactions energy: -107.318 where: short stacking energy: -41.155 Base-Backbone interact. energy: -0.665 local terms energy: -68.709608 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -99.833959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.833959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.833959 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -25.596 Base-Backbone interact. energy: -0.080 local terms energy: -60.350902 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -96.882835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.882835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.882835 (E_RNA) where: Base-Base interactions energy: -34.600 where: short stacking energy: -36.000 Base-Backbone interact. energy: -0.120 local terms energy: -62.163187 where: bonds (distance) C4'-P energy: -8.768 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -89.499145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.499145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.499145 (E_RNA) where: Base-Base interactions energy: -33.566 where: short stacking energy: -28.379 Base-Backbone interact. energy: -0.234 local terms energy: -55.699250 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -124.304199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.304199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.304199 (E_RNA) where: Base-Base interactions energy: -61.350 where: short stacking energy: -30.656 Base-Backbone interact. energy: -0.398 local terms energy: -62.556222 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -9.893 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -246.992926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.992926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.992926 (E_RNA) where: Base-Base interactions energy: -165.732 where: short stacking energy: -69.246 Base-Backbone interact. energy: 2.920 local terms energy: -84.180395 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -18.038 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -248.446758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.446758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.446758 (E_RNA) where: Base-Base interactions energy: -153.151 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.304 local terms energy: -94.991967 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -184.711173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.711173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.711173 (E_RNA) where: Base-Base interactions energy: -102.016 where: short stacking energy: -53.593 Base-Backbone interact. energy: -0.853 local terms energy: -81.842297 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -13.596 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -218.471378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.471378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.471378 (E_RNA) where: Base-Base interactions energy: -134.421 where: short stacking energy: -57.070 Base-Backbone interact. energy: -0.035 local terms energy: -84.016018 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -199.196986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.196986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.196986 (E_RNA) where: Base-Base interactions energy: -131.055 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.242 local terms energy: -67.900187 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -7.710 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: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -165.954881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.954881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.954881 (E_RNA) where: Base-Base interactions energy: -100.162 where: short stacking energy: -34.138 Base-Backbone interact. energy: 0.229 local terms energy: -66.022255 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -109.809031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.809031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.809031 (E_RNA) where: Base-Base interactions energy: -50.549 where: short stacking energy: -32.138 Base-Backbone interact. energy: 0.508 local terms energy: -59.768030 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -128.289996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.289996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.289996 (E_RNA) where: Base-Base interactions energy: -53.769 where: short stacking energy: -34.664 Base-Backbone interact. energy: -0.007 local terms energy: -74.514391 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -127.033754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.033754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.033754 (E_RNA) where: Base-Base interactions energy: -67.677 where: short stacking energy: -38.349 Base-Backbone interact. energy: 1.500 local terms energy: -60.856201 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -8.379 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -82.758013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.758013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.758013 (E_RNA) where: Base-Base interactions energy: -24.868 where: short stacking energy: -22.571 Base-Backbone interact. energy: 1.086 local terms energy: -58.976291 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -248.493807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.493807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.493807 (E_RNA) where: Base-Base interactions energy: -159.990 where: short stacking energy: -64.780 Base-Backbone interact. energy: -0.223 local terms energy: -88.280794 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -21.641 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: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -243.392820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.392820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.392820 (E_RNA) where: Base-Base interactions energy: -159.488 where: short stacking energy: -67.500 Base-Backbone interact. energy: -0.585 local terms energy: -83.319685 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -196.722145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.722145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.722145 (E_RNA) where: Base-Base interactions energy: -118.404 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.871 local terms energy: -77.446931 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -215.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.808756 (E_RNA) where: Base-Base interactions energy: -137.448 where: short stacking energy: -49.260 Base-Backbone interact. energy: 0.348 local terms energy: -78.709493 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -15.035 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -209.830375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.830375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.830375 (E_RNA) where: Base-Base interactions energy: -135.525 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.029 local terms energy: -74.276768 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -197.112552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.112552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.112552 (E_RNA) where: Base-Base interactions energy: -128.376 where: short stacking energy: -55.376 Base-Backbone interact. energy: -0.553 local terms energy: -68.183702 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -15.607 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -102.354289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.354289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.354289 (E_RNA) where: Base-Base interactions energy: -44.084 where: short stacking energy: -24.406 Base-Backbone interact. energy: -0.432 local terms energy: -57.838231 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -95.388099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.388099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.388099 (E_RNA) where: Base-Base interactions energy: -37.102 where: short stacking energy: -28.022 Base-Backbone interact. energy: 0.384 local terms energy: -58.670037 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -141.684483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.684483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.684483 (E_RNA) where: Base-Base interactions energy: -91.229 where: short stacking energy: -31.147 Base-Backbone interact. energy: -0.469 local terms energy: -49.986744 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -86.617160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.617160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.617160 (E_RNA) where: Base-Base interactions energy: -32.692 where: short stacking energy: -32.228 Base-Backbone interact. energy: -0.191 local terms energy: -53.733749 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -249.071895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.071895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.071895 (E_RNA) where: Base-Base interactions energy: -160.840 where: short stacking energy: -61.092 Base-Backbone interact. energy: -0.183 local terms energy: -88.048983 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -247.259567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.259567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.259567 (E_RNA) where: Base-Base interactions energy: -161.596 where: short stacking energy: -68.671 Base-Backbone interact. energy: 0.034 local terms energy: -85.697548 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.907 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -202.553854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.553854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.553854 (E_RNA) where: Base-Base interactions energy: -138.739 where: short stacking energy: -49.553 Base-Backbone interact. energy: -0.032 local terms energy: -63.782479 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -9.544 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -182.316126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.316126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.316126 (E_RNA) where: Base-Base interactions energy: -104.486 where: short stacking energy: -55.891 Base-Backbone interact. energy: -0.007 local terms energy: -77.822432 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -220.202646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.202646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.202646 (E_RNA) where: Base-Base interactions energy: -149.655 where: short stacking energy: -55.212 Base-Backbone interact. energy: -0.631 local terms energy: -69.916565 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -179.446152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.446152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.446152 (E_RNA) where: Base-Base interactions energy: -104.428 where: short stacking energy: -52.434 Base-Backbone interact. energy: -0.020 local terms energy: -74.997415 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -112.833391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.833391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.833391 (E_RNA) where: Base-Base interactions energy: -65.170 where: short stacking energy: -28.423 Base-Backbone interact. energy: 1.886 local terms energy: -49.549416 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -84.298347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.298347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.298347 (E_RNA) where: Base-Base interactions energy: -28.859 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.142 local terms energy: -55.297492 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -8.514 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -84.157599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.157599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.157599 (E_RNA) where: Base-Base interactions energy: -23.512 where: short stacking energy: -20.678 Base-Backbone interact. energy: -0.123 local terms energy: -60.522180 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -90.278257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.278257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.278257 (E_RNA) where: Base-Base interactions energy: -33.383 where: short stacking energy: -19.172 Base-Backbone interact. energy: -0.149 local terms energy: -56.745728 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -244.500810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.500810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.500810 (E_RNA) where: Base-Base interactions energy: -163.702 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.311 local terms energy: -80.487995 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -247.667300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.667300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.667300 (E_RNA) where: Base-Base interactions energy: -160.511 where: short stacking energy: -65.992 Base-Backbone interact. energy: -0.212 local terms energy: -86.944334 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -19.344 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: 339 Temperature: 1.000000 Total energy: -211.209347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.209347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.209347 (E_RNA) where: Base-Base interactions energy: -133.978 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.203 local terms energy: -77.028668 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -225.600482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.600482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.600482 (E_RNA) where: Base-Base interactions energy: -154.901 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.117 local terms energy: -70.583214 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -170.370936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.370936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.370936 (E_RNA) where: Base-Base interactions energy: -103.404 where: short stacking energy: -54.238 Base-Backbone interact. energy: -0.140 local terms energy: -66.827554 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -174.093052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.093052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.093052 (E_RNA) where: Base-Base interactions energy: -104.385 where: short stacking energy: -44.819 Base-Backbone interact. energy: 0.810 local terms energy: -70.517938 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -15.637 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -100.018765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.018765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.018765 (E_RNA) where: Base-Base interactions energy: -34.792 where: short stacking energy: -33.529 Base-Backbone interact. energy: 0.176 local terms energy: -65.402744 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -10.813 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -84.577229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.577229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.577229 (E_RNA) where: Base-Base interactions energy: -36.441 where: short stacking energy: -33.790 Base-Backbone interact. energy: -0.188 local terms energy: -47.948004 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -9.444 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -7.523 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -127.136289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.136289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.136289 (E_RNA) where: Base-Base interactions energy: -69.485 where: short stacking energy: -23.530 Base-Backbone interact. energy: -0.199 local terms energy: -57.452378 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -79.531056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.531056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.531056 (E_RNA) where: Base-Base interactions energy: -34.215 where: short stacking energy: -14.443 Base-Backbone interact. energy: -0.425 local terms energy: -44.891120 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -8.462 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -247.147474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.147474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.147474 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -68.699 Base-Backbone interact. energy: -1.120 local terms energy: -83.547544 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -245.755314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.755314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.755314 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -66.469 Base-Backbone interact. energy: -0.212 local terms energy: -79.271598 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -9.894 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -236.411763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.411763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.411763 (E_RNA) where: Base-Base interactions energy: -153.902 where: short stacking energy: -60.848 Base-Backbone interact. energy: -0.014 local terms energy: -82.495806 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -213.611625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.611625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.611625 (E_RNA) where: Base-Base interactions energy: -133.636 where: short stacking energy: -61.215 Base-Backbone interact. energy: -0.594 local terms energy: -79.381527 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -14.622 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -194.816998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.816998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.816998 (E_RNA) where: Base-Base interactions energy: -108.264 where: short stacking energy: -59.468 Base-Backbone interact. energy: -0.441 local terms energy: -86.111868 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -21.526 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -156.822161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.822161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.822161 (E_RNA) where: Base-Base interactions energy: -90.683 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.443 local terms energy: -65.696529 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -97.397059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.397059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.397059 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -27.365 Base-Backbone interact. energy: -0.280 local terms energy: -59.280901 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -11.273 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: 340 Temperature: 1.250000 Total energy: -88.083433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.083433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.083433 (E_RNA) where: Base-Base interactions energy: -28.335 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.009 local terms energy: -59.739025 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -134.394558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.394558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.394558 (E_RNA) where: Base-Base interactions energy: -72.769 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.275 local terms energy: -61.350738 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -97.759094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.759094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.759094 (E_RNA) where: Base-Base interactions energy: -36.401 where: short stacking energy: -24.926 Base-Backbone interact. energy: -0.161 local terms energy: -61.196545 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -1.261 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -252.084919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.084919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.084919 (E_RNA) where: Base-Base interactions energy: -161.963 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.571 local terms energy: -89.550588 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -21.457 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -248.141807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.141807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.141807 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.383 local terms energy: -78.571858 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -220.679019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.679019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.679019 (E_RNA) where: Base-Base interactions energy: -145.300 where: short stacking energy: -61.999 Base-Backbone interact. energy: -0.436 local terms energy: -74.943112 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -206.315208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.315208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.315208 (E_RNA) where: Base-Base interactions energy: -119.541 where: short stacking energy: -65.267 Base-Backbone interact. energy: -0.247 local terms energy: -86.527260 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.064 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -234.337775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.337775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.337775 (E_RNA) where: Base-Base interactions energy: -154.853 where: short stacking energy: -65.517 Base-Backbone interact. energy: 0.205 local terms energy: -79.689471 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -171.196993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.196993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.196993 (E_RNA) where: Base-Base interactions energy: -98.142 where: short stacking energy: -52.881 Base-Backbone interact. energy: -0.768 local terms energy: -72.286490 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -98.614583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.614583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.614583 (E_RNA) where: Base-Base interactions energy: -35.485 where: short stacking energy: -35.485 Base-Backbone interact. energy: -0.067 local terms energy: -63.063068 where: bonds (distance) C4'-P energy: -7.367 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -140.197809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.197809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.197809 (E_RNA) where: Base-Base interactions energy: -79.400 where: short stacking energy: -41.806 Base-Backbone interact. energy: 0.847 local terms energy: -61.644697 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -87.856158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.856158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.856158 (E_RNA) where: Base-Base interactions energy: -27.513 where: short stacking energy: -26.910 Base-Backbone interact. energy: -0.406 local terms energy: -59.937722 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: 0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -83.909391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.909391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.909391 (E_RNA) where: Base-Base interactions energy: -34.074 where: short stacking energy: -19.761 Base-Backbone interact. energy: -0.680 local terms energy: -49.155131 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: 2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -254.624475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.624475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.624475 (E_RNA) where: Base-Base interactions energy: -164.718 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.062 local terms energy: -89.844716 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -21.274 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -249.943239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.943239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.943239 (E_RNA) where: Base-Base interactions energy: -167.243 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.484 local terms energy: -82.216397 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -198.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.278498 (E_RNA) where: Base-Base interactions energy: -110.695 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.123 local terms energy: -87.460737 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -221.032037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.032037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.032037 (E_RNA) where: Base-Base interactions energy: -149.944 where: short stacking energy: -57.191 Base-Backbone interact. energy: -0.095 local terms energy: -70.992566 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -201.996554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.996554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.996554 (E_RNA) where: Base-Base interactions energy: -124.423 where: short stacking energy: -50.831 Base-Backbone interact. energy: -0.276 local terms energy: -77.297410 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -148.874913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.874913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.874913 (E_RNA) where: Base-Base interactions energy: -79.842 where: short stacking energy: -29.772 Base-Backbone interact. energy: -0.349 local terms energy: -68.684038 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -12.164 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: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -140.464635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.464635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.464635 (E_RNA) where: Base-Base interactions energy: -76.425 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.150 local terms energy: -63.889189 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -96.892505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.892505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.892505 (E_RNA) where: Base-Base interactions energy: -29.307 where: short stacking energy: -28.866 Base-Backbone interact. energy: -0.198 local terms energy: -67.387133 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -11.729 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -88.008883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.008883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.008883 (E_RNA) where: Base-Base interactions energy: -31.620 where: short stacking energy: -30.105 Base-Backbone interact. energy: 0.120 local terms energy: -56.508050 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -84.831492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.831492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.831492 (E_RNA) where: Base-Base interactions energy: -25.938 where: short stacking energy: -16.830 Base-Backbone interact. energy: -0.154 local terms energy: -58.739630 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -249.077255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.077255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.077255 (E_RNA) where: Base-Base interactions energy: -162.361 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.108 local terms energy: -86.607976 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -252.471264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.471264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.471264 (E_RNA) where: Base-Base interactions energy: -177.988 where: short stacking energy: -68.596 Base-Backbone interact. energy: -0.203 local terms energy: -74.279958 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -202.209008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.209008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.209008 (E_RNA) where: Base-Base interactions energy: -127.382 where: short stacking energy: -46.959 Base-Backbone interact. energy: -0.061 local terms energy: -74.766451 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -11.345 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: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -223.908399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.908399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.908399 (E_RNA) where: Base-Base interactions energy: -148.458 where: short stacking energy: -60.416 Base-Backbone interact. energy: -0.144 local terms energy: -75.306051 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -12.984 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -189.726886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.726886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.726886 (E_RNA) where: Base-Base interactions energy: -117.583 where: short stacking energy: -48.924 Base-Backbone interact. energy: -1.391 local terms energy: -70.753265 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -11.331 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -154.742654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.742654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.742654 (E_RNA) where: Base-Base interactions energy: -88.976 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.115 local terms energy: -65.652099 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -115.139714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.139714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.139714 (E_RNA) where: Base-Base interactions energy: -53.811 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.126 local terms energy: -61.202059 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -84.520623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.520623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.520623 (E_RNA) where: Base-Base interactions energy: -41.549 where: short stacking energy: -19.951 Base-Backbone interact. energy: 1.407 local terms energy: -44.379343 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: 3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -100.398821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.398821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.398821 (E_RNA) where: Base-Base interactions energy: -43.459 where: short stacking energy: -24.067 Base-Backbone interact. energy: -0.158 local terms energy: -56.782535 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -77.488144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.488144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.488144 (E_RNA) where: Base-Base interactions energy: -26.425 where: short stacking energy: -15.486 Base-Backbone interact. energy: -0.427 local terms energy: -50.636296 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -247.945425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.945425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.945425 (E_RNA) where: Base-Base interactions energy: -174.168 where: short stacking energy: -63.848 Base-Backbone interact. energy: -0.374 local terms energy: -73.403494 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -9.489 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -237.957248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.957248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.957248 (E_RNA) where: Base-Base interactions energy: -159.123 where: short stacking energy: -70.025 Base-Backbone interact. energy: 0.366 local terms energy: -79.199644 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -228.483289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.483289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.483289 (E_RNA) where: Base-Base interactions energy: -143.218 where: short stacking energy: -68.063 Base-Backbone interact. energy: -2.200 local terms energy: -83.065613 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -13.065 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: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -215.048841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.048841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.048841 (E_RNA) where: Base-Base interactions energy: -144.215 where: short stacking energy: -58.920 Base-Backbone interact. energy: -0.237 local terms energy: -70.596713 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -189.162511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.162511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.162511 (E_RNA) where: Base-Base interactions energy: -113.974 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.142 local terms energy: -75.047064 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -197.284519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.284519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.284519 (E_RNA) where: Base-Base interactions energy: -128.927 where: short stacking energy: -59.940 Base-Backbone interact. energy: 0.720 local terms energy: -69.077192 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -104.666917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.666917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.666917 (E_RNA) where: Base-Base interactions energy: -53.697 where: short stacking energy: -38.847 Base-Backbone interact. energy: -0.327 local terms energy: -50.643523 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -95.036896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.036896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.036896 (E_RNA) where: Base-Base interactions energy: -33.164 where: short stacking energy: -32.629 Base-Backbone interact. energy: 0.197 local terms energy: -62.069428 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -97.768888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.768888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.768888 (E_RNA) where: Base-Base interactions energy: -43.014 where: short stacking energy: -20.111 Base-Backbone interact. energy: -1.289 local terms energy: -53.465917 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -120.977212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.977212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.977212 (E_RNA) where: Base-Base interactions energy: -59.087 where: short stacking energy: -30.770 Base-Backbone interact. energy: 0.136 local terms energy: -62.025677 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -4.755 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -256.786303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.786303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.786303 (E_RNA) where: Base-Base interactions energy: -169.061 where: short stacking energy: -72.662 Base-Backbone interact. energy: 0.140 local terms energy: -87.865065 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -229.162103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.162103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.162103 (E_RNA) where: Base-Base interactions energy: -140.419 where: short stacking energy: -78.689 Base-Backbone interact. energy: -0.003 local terms energy: -88.740307 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -230.275354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.275354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.275354 (E_RNA) where: Base-Base interactions energy: -150.519 where: short stacking energy: -61.884 Base-Backbone interact. energy: -0.332 local terms energy: -79.425113 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -18.515 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -206.449890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.449890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.449890 (E_RNA) where: Base-Base interactions energy: -129.574 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.019 local terms energy: -76.856750 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -6.409 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -212.044773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.044773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.044773 (E_RNA) where: Base-Base interactions energy: -136.143 where: short stacking energy: -55.160 Base-Backbone interact. energy: -0.120 local terms energy: -75.781340 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -192.776112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.776112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.776112 (E_RNA) where: Base-Base interactions energy: -118.720 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.052 local terms energy: -74.004147 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -19.231 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -96.990380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.990380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.990380 (E_RNA) where: Base-Base interactions energy: -37.778 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.061 local terms energy: -59.151477 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -5.098 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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -100.201239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.201239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.201239 (E_RNA) where: Base-Base interactions energy: -36.443 where: short stacking energy: -27.515 Base-Backbone interact. energy: -0.114 local terms energy: -63.644583 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -89.464391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.464391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.464391 (E_RNA) where: Base-Base interactions energy: -39.657 where: short stacking energy: -20.104 Base-Backbone interact. energy: -0.324 local terms energy: -49.483199 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -88.718798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.718798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.718798 (E_RNA) where: Base-Base interactions energy: -42.866 where: short stacking energy: -31.884 Base-Backbone interact. energy: -0.171 local terms energy: -45.682028 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -0.383 tors. eta vs tors. theta energy: 1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -260.690964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.690964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.690964 (E_RNA) where: Base-Base interactions energy: -168.849 where: short stacking energy: -70.540 Base-Backbone interact. energy: -0.349 local terms energy: -91.492732 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -219.031342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.031342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.031342 (E_RNA) where: Base-Base interactions energy: -132.536 where: short stacking energy: -66.808 Base-Backbone interact. energy: -0.487 local terms energy: -86.008511 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -229.077808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.077808 (E_RNA) where: Base-Base interactions energy: -157.553 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.127 local terms energy: -71.397686 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -10.003 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -201.165740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.165740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.165740 (E_RNA) where: Base-Base interactions energy: -125.786 where: short stacking energy: -59.521 Base-Backbone interact. energy: -0.008 local terms energy: -75.372280 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -220.967049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.967049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.967049 (E_RNA) where: Base-Base interactions energy: -142.165 where: short stacking energy: -49.229 Base-Backbone interact. energy: -0.065 local terms energy: -78.736910 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -16.720 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: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -199.370677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.370677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.370677 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -49.080 Base-Backbone interact. energy: -0.043 local terms energy: -82.702116 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -110.619269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.619269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.619269 (E_RNA) where: Base-Base interactions energy: -51.367 where: short stacking energy: -31.573 Base-Backbone interact. energy: -0.131 local terms energy: -59.121487 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -8.943 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -93.346007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.346007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.346007 (E_RNA) where: Base-Base interactions energy: -33.178 where: short stacking energy: -33.178 Base-Backbone interact. energy: 0.383 local terms energy: -60.551115 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -87.585092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.585092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.585092 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -22.625 Base-Backbone interact. energy: -0.221 local terms energy: -53.382195 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -86.738450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.738450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.738450 (E_RNA) where: Base-Base interactions energy: -30.020 where: short stacking energy: -20.816 Base-Backbone interact. energy: 0.429 local terms energy: -57.147814 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -261.238402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.238402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.238402 (E_RNA) where: Base-Base interactions energy: -169.463 where: short stacking energy: -70.621 Base-Backbone interact. energy: -1.694 local terms energy: -90.081891 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -244.823030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.823030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.823030 (E_RNA) where: Base-Base interactions energy: -170.235 where: short stacking energy: -65.933 Base-Backbone interact. energy: -0.307 local terms energy: -74.281650 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -224.042794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.042794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.042794 (E_RNA) where: Base-Base interactions energy: -138.239 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.005 local terms energy: -85.798897 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -214.502481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.502481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.502481 (E_RNA) where: Base-Base interactions energy: -132.533 where: short stacking energy: -64.222 Base-Backbone interact. energy: -0.004 local terms energy: -81.966027 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -212.851079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.851079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.851079 (E_RNA) where: Base-Base interactions energy: -134.049 where: short stacking energy: -55.906 Base-Backbone interact. energy: -0.065 local terms energy: -78.737175 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -12.852 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -185.160720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.160720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.160720 (E_RNA) where: Base-Base interactions energy: -108.734 where: short stacking energy: -52.185 Base-Backbone interact. energy: -0.012 local terms energy: -76.414369 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -109.567745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.567745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.567745 (E_RNA) where: Base-Base interactions energy: -47.695 where: short stacking energy: -24.755 Base-Backbone interact. energy: -0.304 local terms energy: -61.567978 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -106.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.637718 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -31.160 Base-Backbone interact. energy: -0.412 local terms energy: -63.868003 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -101.921242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.921242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.921242 (E_RNA) where: Base-Base interactions energy: -51.818 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.274 local terms energy: -49.829256 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -74.763844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.763844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.763844 (E_RNA) where: Base-Base interactions energy: -25.321 where: short stacking energy: -23.619 Base-Backbone interact. energy: -0.493 local terms energy: -48.950450 where: bonds (distance) C4'-P energy: -8.734 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -260.690396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.690396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.690396 (E_RNA) where: Base-Base interactions energy: -169.618 where: short stacking energy: -67.693 Base-Backbone interact. energy: -2.105 local terms energy: -88.966870 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -247.150786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.150786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.150786 (E_RNA) where: Base-Base interactions energy: -164.260 where: short stacking energy: -55.740 Base-Backbone interact. energy: -0.573 local terms energy: -82.317941 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -223.962606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.962606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.962606 (E_RNA) where: Base-Base interactions energy: -141.933 where: short stacking energy: -64.993 Base-Backbone interact. energy: -0.204 local terms energy: -81.826105 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -19.824 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -216.201886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.201886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.201886 (E_RNA) where: Base-Base interactions energy: -134.699 where: short stacking energy: -69.755 Base-Backbone interact. energy: -0.012 local terms energy: -81.490750 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -14.289 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -195.091743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.091743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.091743 (E_RNA) where: Base-Base interactions energy: -118.500 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.042 local terms energy: -76.549885 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -17.019 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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -209.888215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.888215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.888215 (E_RNA) where: Base-Base interactions energy: -136.566 where: short stacking energy: -56.251 Base-Backbone interact. energy: -0.018 local terms energy: -73.304241 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: -18.822 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -100.169981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.169981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.169981 (E_RNA) where: Base-Base interactions energy: -39.763 where: short stacking energy: -39.763 Base-Backbone interact. energy: -1.550 local terms energy: -58.857938 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -13.661 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -83.681555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.681555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.681555 (E_RNA) where: Base-Base interactions energy: -29.180 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.256 local terms energy: -54.246407 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -3.169 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -83.859404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.859404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.859404 (E_RNA) where: Base-Base interactions energy: -26.453 where: short stacking energy: -14.490 Base-Backbone interact. energy: -1.016 local terms energy: -56.390416 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: 5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -88.519571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.519571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.519571 (E_RNA) where: Base-Base interactions energy: -28.038 where: short stacking energy: -24.822 Base-Backbone interact. energy: 0.090 local terms energy: -60.571363 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -262.910338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.910338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.910338 (E_RNA) where: Base-Base interactions energy: -176.739 where: short stacking energy: -69.117 Base-Backbone interact. energy: -0.385 local terms energy: -85.786364 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -251.462728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.462728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.462728 (E_RNA) where: Base-Base interactions energy: -159.778 where: short stacking energy: -73.363 Base-Backbone interact. energy: 0.047 local terms energy: -91.731587 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -223.578635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.578635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.578635 (E_RNA) where: Base-Base interactions energy: -134.745 where: short stacking energy: -66.209 Base-Backbone interact. energy: -0.683 local terms energy: -88.150325 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -202.064814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.064814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.064814 (E_RNA) where: Base-Base interactions energy: -117.969 where: short stacking energy: -58.207 Base-Backbone interact. energy: -0.176 local terms energy: -83.920014 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -196.267846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.267846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.267846 (E_RNA) where: Base-Base interactions energy: -125.879 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.062 local terms energy: -70.327546 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -17.086 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -219.813480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.813480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.813480 (E_RNA) where: Base-Base interactions energy: -137.489 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.075 local terms energy: -82.248933 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -102.960976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.960976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.960976 (E_RNA) where: Base-Base interactions energy: -31.767 where: short stacking energy: -26.661 Base-Backbone interact. energy: -0.188 local terms energy: -71.006484 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -86.322583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.322583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.322583 (E_RNA) where: Base-Base interactions energy: -33.282 where: short stacking energy: -28.824 Base-Backbone interact. energy: -0.376 local terms energy: -52.664624 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -6.258 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -103.195728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.195728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.195728 (E_RNA) where: Base-Base interactions energy: -46.061 where: short stacking energy: -21.498 Base-Backbone interact. energy: 0.433 local terms energy: -57.567784 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: 3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -79.079546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.079546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.079546 (E_RNA) where: Base-Base interactions energy: -20.958 where: short stacking energy: -20.958 Base-Backbone interact. energy: -0.410 local terms energy: -57.711163 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: 2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -263.614606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.614606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.614606 (E_RNA) where: Base-Base interactions energy: -178.340 where: short stacking energy: -70.625 Base-Backbone interact. energy: -0.178 local terms energy: -85.096998 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -234.414301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.414301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.414301 (E_RNA) where: Base-Base interactions energy: -152.088 where: short stacking energy: -61.619 Base-Backbone interact. energy: 0.603 local terms energy: -82.928694 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -214.329046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.329046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.329046 (E_RNA) where: Base-Base interactions energy: -127.572 where: short stacking energy: -57.667 Base-Backbone interact. energy: -0.004 local terms energy: -86.752585 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -208.909232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.909232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.909232 (E_RNA) where: Base-Base interactions energy: -132.369 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.024 local terms energy: -76.516266 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -214.342544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.342544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.342544 (E_RNA) where: Base-Base interactions energy: -133.278 where: short stacking energy: -54.868 Base-Backbone interact. energy: -1.405 local terms energy: -79.659576 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -184.222406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.222406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.222406 (E_RNA) where: Base-Base interactions energy: -108.136 where: short stacking energy: -47.510 Base-Backbone interact. energy: -0.328 local terms energy: -75.758616 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -94.433291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.433291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.433291 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -23.824 Base-Backbone interact. energy: -1.448 local terms energy: -47.945665 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: 2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -82.029374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.029374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.029374 (E_RNA) where: Base-Base interactions energy: -24.755 where: short stacking energy: -23.109 Base-Backbone interact. energy: -0.274 local terms energy: -57.000335 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -97.341779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.341779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.341779 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -25.840 Base-Backbone interact. energy: 0.058 local terms energy: -55.933420 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -9.723 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -94.638444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.638444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.638444 (E_RNA) where: Base-Base interactions energy: -37.374 where: short stacking energy: -24.043 Base-Backbone interact. energy: 0.655 local terms energy: -57.919539 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: 0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -260.223706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.223706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.223706 (E_RNA) where: Base-Base interactions energy: -178.368 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.191 local terms energy: -81.664355 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -9.662 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -238.971215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.971215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.971215 (E_RNA) where: Base-Base interactions energy: -151.013 where: short stacking energy: -61.921 Base-Backbone interact. energy: -1.264 local terms energy: -86.693680 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -236.369963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.369963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.369963 (E_RNA) where: Base-Base interactions energy: -146.596 where: short stacking energy: -72.251 Base-Backbone interact. energy: -0.039 local terms energy: -89.735142 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -20.391 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -221.459740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.459740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.459740 (E_RNA) where: Base-Base interactions energy: -149.134 where: short stacking energy: -62.622 Base-Backbone interact. energy: -0.193 local terms energy: -72.132658 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -6.146 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -215.454644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.454644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.454644 (E_RNA) where: Base-Base interactions energy: -138.143 where: short stacking energy: -60.823 Base-Backbone interact. energy: -0.022 local terms energy: -77.290404 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -10.344 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -130.697497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.697497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.697497 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -34.921 Base-Backbone interact. energy: -1.205 local terms energy: -63.899332 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -8.381 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: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -167.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.604436 (E_RNA) where: Base-Base interactions energy: -100.303 where: short stacking energy: -43.651 Base-Backbone interact. energy: -0.303 local terms energy: -66.998542 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -100.960697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.960697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.960697 (E_RNA) where: Base-Base interactions energy: -35.588 where: short stacking energy: -35.588 Base-Backbone interact. energy: -0.590 local terms energy: -64.783175 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -88.563952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.563952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.563952 (E_RNA) where: Base-Base interactions energy: -28.640 where: short stacking energy: -28.498 Base-Backbone interact. energy: -0.912 local terms energy: -59.012494 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -78.277609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.277609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.277609 (E_RNA) where: Base-Base interactions energy: -29.446 where: short stacking energy: -22.495 Base-Backbone interact. energy: -0.286 local terms energy: -48.545423 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -244.253483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.253483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.253483 (E_RNA) where: Base-Base interactions energy: -157.416 where: short stacking energy: -64.355 Base-Backbone interact. energy: -1.334 local terms energy: -85.503006 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -260.665377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.665377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.665377 (E_RNA) where: Base-Base interactions energy: -175.924 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.091 local terms energy: -84.651098 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -215.656293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.656293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.656293 (E_RNA) where: Base-Base interactions energy: -148.249 where: short stacking energy: -53.564 Base-Backbone interact. energy: 0.163 local terms energy: -67.570060 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -222.861908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.861908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.861908 (E_RNA) where: Base-Base interactions energy: -145.526 where: short stacking energy: -59.675 Base-Backbone interact. energy: -0.666 local terms energy: -76.669730 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -206.872237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.872237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.872237 (E_RNA) where: Base-Base interactions energy: -127.480 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.490 local terms energy: -78.902812 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -17.374 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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -115.531157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.531157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.531157 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.485 local terms energy: -80.522906 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -173.961585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.961585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.961585 (E_RNA) where: Base-Base interactions energy: -108.854 where: short stacking energy: -51.313 Base-Backbone interact. energy: -0.066 local terms energy: -65.042238 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -94.404893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.404893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.404893 (E_RNA) where: Base-Base interactions energy: -33.456 where: short stacking energy: -33.456 Base-Backbone interact. energy: -0.212 local terms energy: -60.736417 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -135.777081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.777081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.777081 (E_RNA) where: Base-Base interactions energy: -72.564 where: short stacking energy: -38.137 Base-Backbone interact. energy: -0.249 local terms energy: -62.964650 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -6.959 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -82.178800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.178800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.178800 (E_RNA) where: Base-Base interactions energy: -27.660 where: short stacking energy: -21.879 Base-Backbone interact. energy: -0.201 local terms energy: -54.317677 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: 2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -240.730128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.730128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.730128 (E_RNA) where: Base-Base interactions energy: -161.642 where: short stacking energy: -70.586 Base-Backbone interact. energy: -0.029 local terms energy: -79.058787 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -217.901429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.901429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.901429 (E_RNA) where: Base-Base interactions energy: -134.291 where: short stacking energy: -69.533 Base-Backbone interact. energy: -0.091 local terms energy: -83.519845 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -240.389134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.389134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.389134 (E_RNA) where: Base-Base interactions energy: -169.213 where: short stacking energy: -72.911 Base-Backbone interact. energy: -0.203 local terms energy: -70.973143 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -2.932 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -217.038938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.038938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.038938 (E_RNA) where: Base-Base interactions energy: -136.149 where: short stacking energy: -64.284 Base-Backbone interact. energy: -0.047 local terms energy: -80.842840 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -17.892 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -221.766364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.766364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.766364 (E_RNA) where: Base-Base interactions energy: -153.806 where: short stacking energy: -60.893 Base-Backbone interact. energy: -0.165 local terms energy: -67.795332 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -10.716 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -157.407290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.407290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.407290 (E_RNA) where: Base-Base interactions energy: -94.369 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.077 local terms energy: -62.960682 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -111.960239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.960239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.960239 (E_RNA) where: Base-Base interactions energy: -51.698 where: short stacking energy: -29.026 Base-Backbone interact. energy: -0.671 local terms energy: -59.591109 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -149.182098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.182098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.182098 (E_RNA) where: Base-Base interactions energy: -79.422 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.523 local terms energy: -69.236591 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -14.788 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: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -104.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.180402 (E_RNA) where: Base-Base interactions energy: -47.209 where: short stacking energy: -24.975 Base-Backbone interact. energy: -0.062 local terms energy: -56.908894 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -94.056830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.056830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.056830 (E_RNA) where: Base-Base interactions energy: -29.397 where: short stacking energy: -27.097 Base-Backbone interact. energy: 0.358 local terms energy: -65.018459 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -251.452333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.452333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.452333 (E_RNA) where: Base-Base interactions energy: -165.788 where: short stacking energy: -66.280 Base-Backbone interact. energy: -0.052 local terms energy: -85.612344 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -219.577474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.577474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.577474 (E_RNA) where: Base-Base interactions energy: -139.621 where: short stacking energy: -68.763 Base-Backbone interact. energy: -0.004 local terms energy: -79.952340 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -8.127 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -20.137 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -226.775282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.775282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.775282 (E_RNA) where: Base-Base interactions energy: -139.163 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.185 local terms energy: -87.427573 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -17.555 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -220.571554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.571554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.571554 (E_RNA) where: Base-Base interactions energy: -143.723 where: short stacking energy: -63.713 Base-Backbone interact. energy: 0.718 local terms energy: -77.566264 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -19.596 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -203.762159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.762159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.762159 (E_RNA) where: Base-Base interactions energy: -134.328 where: short stacking energy: -55.330 Base-Backbone interact. energy: -0.316 local terms energy: -69.117848 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -171.252444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.252444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.252444 (E_RNA) where: Base-Base interactions energy: -102.488 where: short stacking energy: -43.734 Base-Backbone interact. energy: -0.467 local terms energy: -68.297502 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -172.517036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.517036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.517036 (E_RNA) where: Base-Base interactions energy: -94.758 where: short stacking energy: -48.507 Base-Backbone interact. energy: -0.141 local terms energy: -77.618152 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -11.385 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: 354 Temperature: 1.250000 Total energy: -106.312850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.312850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.312850 (E_RNA) where: Base-Base interactions energy: -39.780 where: short stacking energy: -32.499 Base-Backbone interact. energy: -0.116 local terms energy: -66.416804 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -86.878106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.878106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.878106 (E_RNA) where: Base-Base interactions energy: -47.329 where: short stacking energy: -18.349 Base-Backbone interact. energy: -0.330 local terms energy: -39.218543 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: 7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -85.022046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.022046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.022046 (E_RNA) where: Base-Base interactions energy: -31.130 where: short stacking energy: -31.070 Base-Backbone interact. energy: -0.227 local terms energy: -53.665576 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -246.164136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.164136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.164136 (E_RNA) where: Base-Base interactions energy: -161.492 where: short stacking energy: -67.564 Base-Backbone interact. energy: -0.011 local terms energy: -84.661779 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -234.904297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.904297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.904297 (E_RNA) where: Base-Base interactions energy: -156.345 where: short stacking energy: -73.646 Base-Backbone interact. energy: -0.004 local terms energy: -78.555354 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -19.344 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: 355 Temperature: 1.000000 Total energy: -231.335578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.335578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.335578 (E_RNA) where: Base-Base interactions energy: -139.816 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.565 local terms energy: -90.953746 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -15.061 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: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -199.558676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.558676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.558676 (E_RNA) where: Base-Base interactions energy: -120.288 where: short stacking energy: -59.477 Base-Backbone interact. energy: 1.387 local terms energy: -80.657049 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -207.616067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.616067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.616067 (E_RNA) where: Base-Base interactions energy: -132.502 where: short stacking energy: -50.992 Base-Backbone interact. energy: 1.603 local terms energy: -76.716912 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -171.306542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.306542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.306542 (E_RNA) where: Base-Base interactions energy: -104.569 where: short stacking energy: -54.630 Base-Backbone interact. energy: -0.112 local terms energy: -66.626136 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -165.428249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.428249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.428249 (E_RNA) where: Base-Base interactions energy: -93.901 where: short stacking energy: -45.891 Base-Backbone interact. energy: -0.486 local terms energy: -71.041162 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -98.551841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.551841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.551841 (E_RNA) where: Base-Base interactions energy: -30.299 where: short stacking energy: -27.458 Base-Backbone interact. energy: -0.101 local terms energy: -68.151692 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -3.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -88.549244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.549244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.549244 (E_RNA) where: Base-Base interactions energy: -35.696 where: short stacking energy: -21.543 Base-Backbone interact. energy: -1.175 local terms energy: -51.677782 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -97.272649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.272649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.272649 (E_RNA) where: Base-Base interactions energy: -43.125 where: short stacking energy: -25.058 Base-Backbone interact. energy: -0.124 local terms energy: -54.024494 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -255.705766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.705766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.705766 (E_RNA) where: Base-Base interactions energy: -163.875 where: short stacking energy: -69.463 Base-Backbone interact. energy: -0.034 local terms energy: -91.796501 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -234.133424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.133424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.133424 (E_RNA) where: Base-Base interactions energy: -146.739 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.072 local terms energy: -87.322142 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -20.933 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -219.889456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.889456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.889456 (E_RNA) where: Base-Base interactions energy: -140.628 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.027 local terms energy: -79.234704 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -199.694436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.694436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.694436 (E_RNA) where: Base-Base interactions energy: -123.138 where: short stacking energy: -59.458 Base-Backbone interact. energy: -0.034 local terms energy: -76.523396 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -211.685497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.685497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.685497 (E_RNA) where: Base-Base interactions energy: -130.000 where: short stacking energy: -52.090 Base-Backbone interact. energy: -0.224 local terms energy: -81.461220 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -148.192058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.192058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.192058 (E_RNA) where: Base-Base interactions energy: -77.207 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.102 local terms energy: -70.882793 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -9.430 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -162.472045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.472045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.472045 (E_RNA) where: Base-Base interactions energy: -96.396 where: short stacking energy: -45.992 Base-Backbone interact. energy: -0.682 local terms energy: -65.394630 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -85.948919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.948919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.948919 (E_RNA) where: Base-Base interactions energy: -32.533 where: short stacking energy: -23.480 Base-Backbone interact. energy: -0.138 local terms energy: -53.278410 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: 3.573 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -102.518597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.518597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.518597 (E_RNA) where: Base-Base interactions energy: -59.230 where: short stacking energy: -24.207 Base-Backbone interact. energy: -1.483 local terms energy: -41.805357 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -89.313836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.313836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.313836 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.112 local terms energy: -53.804049 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -9.606 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -250.410996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.410996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.410996 (E_RNA) where: Base-Base interactions energy: -161.582 where: short stacking energy: -72.845 Base-Backbone interact. energy: -0.074 local terms energy: -88.754980 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -217.393589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.393589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.393589 (E_RNA) where: Base-Base interactions energy: -134.834 where: short stacking energy: -62.986 Base-Backbone interact. energy: 0.349 local terms energy: -82.909137 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -12.252 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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -229.079212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.079212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.079212 (E_RNA) where: Base-Base interactions energy: -141.962 where: short stacking energy: -52.279 Base-Backbone interact. energy: -0.739 local terms energy: -86.378182 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -17.344 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -224.446909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.446909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.446909 (E_RNA) where: Base-Base interactions energy: -147.964 where: short stacking energy: -58.845 Base-Backbone interact. energy: -1.106 local terms energy: -75.377340 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -195.428567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.428567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.428567 (E_RNA) where: Base-Base interactions energy: -122.748 where: short stacking energy: -56.154 Base-Backbone interact. energy: -0.200 local terms energy: -72.481237 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -172.424019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.424019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.424019 (E_RNA) where: Base-Base interactions energy: -109.137 where: short stacking energy: -50.873 Base-Backbone interact. energy: -1.651 local terms energy: -61.635627 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -158.144604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.144604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.144604 (E_RNA) where: Base-Base interactions energy: -80.900 where: short stacking energy: -36.006 Base-Backbone interact. energy: -0.292 local terms energy: -76.952783 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -98.506906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.506906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.506906 (E_RNA) where: Base-Base interactions energy: -30.091 where: short stacking energy: -30.091 Base-Backbone interact. energy: 0.460 local terms energy: -68.876292 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -87.773583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.773583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.773583 (E_RNA) where: Base-Base interactions energy: -41.907 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.139 local terms energy: -45.727900 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: 3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -83.329409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.329409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.329409 (E_RNA) where: Base-Base interactions energy: -20.469 where: short stacking energy: -21.417 Base-Backbone interact. energy: -0.168 local terms energy: -62.692741 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -245.656072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.656072 (E_RNA) where: Base-Base interactions energy: -161.062 where: short stacking energy: -69.265 Base-Backbone interact. energy: -0.266 local terms energy: -84.328321 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -223.800791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.800791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.800791 (E_RNA) where: Base-Base interactions energy: -143.998 where: short stacking energy: -72.675 Base-Backbone interact. energy: -0.017 local terms energy: -79.786154 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -222.793622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.793622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.793622 (E_RNA) where: Base-Base interactions energy: -145.302 where: short stacking energy: -59.867 Base-Backbone interact. energy: -0.067 local terms energy: -77.424805 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -15.775 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: 358 Temperature: 1.050000 Total energy: -228.230284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.230284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.230284 (E_RNA) where: Base-Base interactions energy: -149.384 where: short stacking energy: -55.418 Base-Backbone interact. energy: -0.109 local terms energy: -78.737264 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -195.716476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.716476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.716476 (E_RNA) where: Base-Base interactions energy: -121.037 where: short stacking energy: -61.016 Base-Backbone interact. energy: 0.648 local terms energy: -75.328149 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -150.594676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.594676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.594676 (E_RNA) where: Base-Base interactions energy: -91.472 where: short stacking energy: -52.859 Base-Backbone interact. energy: -0.029 local terms energy: -59.093048 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -96.435696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.435696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.435696 (E_RNA) where: Base-Base interactions energy: -37.319 where: short stacking energy: -35.803 Base-Backbone interact. energy: -0.209 local terms energy: -58.907724 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -157.433135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.433135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.433135 (E_RNA) where: Base-Base interactions energy: -95.634 where: short stacking energy: -44.772 Base-Backbone interact. energy: -0.325 local terms energy: -61.474312 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -86.924323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.924323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.924323 (E_RNA) where: Base-Base interactions energy: -28.930 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.005 local terms energy: -57.988893 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -96.038136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.038136 (E_RNA) where: Base-Base interactions energy: -38.362 where: short stacking energy: -38.362 Base-Backbone interact. energy: -0.222 local terms energy: -57.453575 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -259.738256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.738256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.738256 (E_RNA) where: Base-Base interactions energy: -177.654 where: short stacking energy: -66.054 Base-Backbone interact. energy: -0.100 local terms energy: -81.983908 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -224.991969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.991969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.991969 (E_RNA) where: Base-Base interactions energy: -143.401 where: short stacking energy: -63.268 Base-Backbone interact. energy: -0.025 local terms energy: -81.566558 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -215.140939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.140939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.140939 (E_RNA) where: Base-Base interactions energy: -126.532 where: short stacking energy: -63.767 Base-Backbone interact. energy: -0.396 local terms energy: -88.212606 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -221.313067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.313067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.313067 (E_RNA) where: Base-Base interactions energy: -154.170 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.029 local terms energy: -67.114371 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -16.684 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -204.622926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.622926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.622926 (E_RNA) where: Base-Base interactions energy: -129.225 where: short stacking energy: -56.917 Base-Backbone interact. energy: -0.351 local terms energy: -75.046908 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -153.024426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.024426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.024426 (E_RNA) where: Base-Base interactions energy: -91.212 where: short stacking energy: -39.285 Base-Backbone interact. energy: 0.718 local terms energy: -62.530522 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -98.338614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.338614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.338614 (E_RNA) where: Base-Base interactions energy: -47.723 where: short stacking energy: -33.893 Base-Backbone interact. energy: -0.230 local terms energy: -50.385863 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -1.348 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -147.764616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.764616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.764616 (E_RNA) where: Base-Base interactions energy: -85.624 where: short stacking energy: -36.433 Base-Backbone interact. energy: -0.379 local terms energy: -61.761455 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -7.724 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: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -88.151518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.151518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.151518 (E_RNA) where: Base-Base interactions energy: -27.671 where: short stacking energy: -27.671 Base-Backbone interact. energy: -0.092 local terms energy: -60.388643 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -9.994 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -94.571980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.571980 (E_RNA) where: Base-Base interactions energy: -46.692 where: short stacking energy: -31.326 Base-Backbone interact. energy: -0.030 local terms energy: -47.849734 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -2.903 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -256.821171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.821171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.821171 (E_RNA) where: Base-Base interactions energy: -172.466 where: short stacking energy: -58.120 Base-Backbone interact. energy: 0.648 local terms energy: -85.003086 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -228.796437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.796437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.796437 (E_RNA) where: Base-Base interactions energy: -139.964 where: short stacking energy: -61.921 Base-Backbone interact. energy: -1.095 local terms energy: -87.737118 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -17.893 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -229.214978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.214978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.214978 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.021 local terms energy: -78.527300 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -16.779 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -213.750478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.750478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.750478 (E_RNA) where: Base-Base interactions energy: -144.443 where: short stacking energy: -58.614 Base-Backbone interact. energy: -0.898 local terms energy: -68.409248 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -162.016205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.016205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.016205 (E_RNA) where: Base-Base interactions energy: -87.497 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.313 local terms energy: -74.206423 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -199.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.095910 (E_RNA) where: Base-Base interactions energy: -123.412 where: short stacking energy: -50.564 Base-Backbone interact. energy: -0.621 local terms energy: -75.063156 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -159.423355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.423355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.423355 (E_RNA) where: Base-Base interactions energy: -94.691 where: short stacking energy: -41.889 Base-Backbone interact. energy: -0.206 local terms energy: -64.526781 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -94.960393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.960393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.960393 (E_RNA) where: Base-Base interactions energy: -38.641 where: short stacking energy: -34.104 Base-Backbone interact. energy: -0.145 local terms energy: -56.174678 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -6.517 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -90.279633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.279633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.279633 (E_RNA) where: Base-Base interactions energy: -33.132 where: short stacking energy: -11.100 Base-Backbone interact. energy: -0.343 local terms energy: -56.804599 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: 3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -80.465702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.465702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.465702 (E_RNA) where: Base-Base interactions energy: -27.277 where: short stacking energy: -24.247 Base-Backbone interact. energy: -0.959 local terms energy: -52.230137 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -259.953644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.953644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.953644 (E_RNA) where: Base-Base interactions energy: -176.426 where: short stacking energy: -55.839 Base-Backbone interact. energy: -0.292 local terms energy: -83.236036 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -218.782368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.782368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.782368 (E_RNA) where: Base-Base interactions energy: -138.469 where: short stacking energy: -57.108 Base-Backbone interact. energy: -1.050 local terms energy: -79.263072 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -223.975434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.975434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.975434 (E_RNA) where: Base-Base interactions energy: -132.413 where: short stacking energy: -69.211 Base-Backbone interact. energy: -0.009 local terms energy: -91.553977 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -218.390135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.390135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.390135 (E_RNA) where: Base-Base interactions energy: -141.023 where: short stacking energy: -52.785 Base-Backbone interact. energy: -0.013 local terms energy: -77.353774 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -13.289 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -176.618267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.618267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.618267 (E_RNA) where: Base-Base interactions energy: -106.230 where: short stacking energy: -38.252 Base-Backbone interact. energy: -0.165 local terms energy: -70.222888 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -167.994076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.994076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.994076 (E_RNA) where: Base-Base interactions energy: -98.289 where: short stacking energy: -42.580 Base-Backbone interact. energy: -0.115 local terms energy: -69.590301 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -187.329109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.329109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.329109 (E_RNA) where: Base-Base interactions energy: -113.579 where: short stacking energy: -57.553 Base-Backbone interact. energy: -2.059 local terms energy: -71.690972 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -107.210594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.210594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.210594 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -26.275 Base-Backbone interact. energy: -0.239 local terms energy: -69.214233 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -11.374 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: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -86.826259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.826259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.826259 (E_RNA) where: Base-Base interactions energy: -39.637 where: short stacking energy: -31.835 Base-Backbone interact. energy: 1.295 local terms energy: -48.483940 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -76.084892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.084892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.084892 (E_RNA) where: Base-Base interactions energy: -22.851 where: short stacking energy: -16.782 Base-Backbone interact. energy: -0.154 local terms energy: -53.079423 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: 1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -260.954291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.954291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.954291 (E_RNA) where: Base-Base interactions energy: -176.533 where: short stacking energy: -66.526 Base-Backbone interact. energy: -1.271 local terms energy: -83.150396 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -237.958365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.958365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.958365 (E_RNA) where: Base-Base interactions energy: -160.213 where: short stacking energy: -55.654 Base-Backbone interact. energy: -0.479 local terms energy: -77.266354 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -235.436434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.436434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.436434 (E_RNA) where: Base-Base interactions energy: -149.627 where: short stacking energy: -56.597 Base-Backbone interact. energy: -0.058 local terms energy: -85.751324 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -208.006712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.006712 (E_RNA) where: Base-Base interactions energy: -123.523 where: short stacking energy: -60.841 Base-Backbone interact. energy: 0.314 local terms energy: -84.797079 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -17.389 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -168.081304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.081304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.081304 (E_RNA) where: Base-Base interactions energy: -99.226 where: short stacking energy: -51.294 Base-Backbone interact. energy: -0.094 local terms energy: -68.760839 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -174.205341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.205341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.205341 (E_RNA) where: Base-Base interactions energy: -108.694 where: short stacking energy: -48.704 Base-Backbone interact. energy: -0.066 local terms energy: -65.445202 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -104.760167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.760167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.760167 (E_RNA) where: Base-Base interactions energy: -44.795 where: short stacking energy: -31.055 Base-Backbone interact. energy: -0.139 local terms energy: -59.826017 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -137.225242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.225242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.225242 (E_RNA) where: Base-Base interactions energy: -81.916 where: short stacking energy: -39.945 Base-Backbone interact. energy: 0.056 local terms energy: -55.365647 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -96.769507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.769507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.769507 (E_RNA) where: Base-Base interactions energy: -36.255 where: short stacking energy: -36.255 Base-Backbone interact. energy: -0.142 local terms energy: -60.372186 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -81.831777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.831777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.831777 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -20.455 Base-Backbone interact. energy: -0.443 local terms energy: -51.234062 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: 4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -253.888561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.888561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.888561 (E_RNA) where: Base-Base interactions energy: -168.394 where: short stacking energy: -61.829 Base-Backbone interact. energy: 0.095 local terms energy: -85.589723 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -238.309953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.309953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.309953 (E_RNA) where: Base-Base interactions energy: -161.714 where: short stacking energy: -61.013 Base-Backbone interact. energy: -0.316 local terms energy: -76.279845 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -218.149754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.149754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.149754 (E_RNA) where: Base-Base interactions energy: -147.585 where: short stacking energy: -52.333 Base-Backbone interact. energy: 0.216 local terms energy: -70.780500 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -210.008204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.008204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.008204 (E_RNA) where: Base-Base interactions energy: -127.474 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.017 local terms energy: -82.516897 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -18.365 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: 363 Temperature: 1.100000 Total energy: -156.543560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.543560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.543560 (E_RNA) where: Base-Base interactions energy: -89.303 where: short stacking energy: -44.580 Base-Backbone interact. energy: 0.688 local terms energy: -67.929106 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -171.710348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.710348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.710348 (E_RNA) where: Base-Base interactions energy: -98.733 where: short stacking energy: -39.642 Base-Backbone interact. energy: -0.268 local terms energy: -72.710185 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -9.563 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: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -107.978557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.978557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.978557 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -25.641 Base-Backbone interact. energy: 2.198 local terms energy: -60.946095 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -8.487 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -111.572524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.572524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.572524 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -27.510 Base-Backbone interact. energy: -0.302 local terms energy: -58.844463 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -90.502949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.502949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.502949 (E_RNA) where: Base-Base interactions energy: -33.163 where: short stacking energy: -23.929 Base-Backbone interact. energy: -0.121 local terms energy: -57.219146 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -102.115502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.115502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.115502 (E_RNA) where: Base-Base interactions energy: -39.398 where: short stacking energy: -35.862 Base-Backbone interact. energy: -0.116 local terms energy: -62.602021 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -236.071715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.071715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.071715 (E_RNA) where: Base-Base interactions energy: -155.533 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.020 local terms energy: -80.518215 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -16.152 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -259.421727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.421727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.421727 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -69.805 Base-Backbone interact. energy: -0.106 local terms energy: -85.996573 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: -23.136 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -219.869621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.869621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.869621 (E_RNA) where: Base-Base interactions energy: -142.186 where: short stacking energy: -52.496 Base-Backbone interact. energy: 0.772 local terms energy: -78.454783 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -223.467133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.467133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.467133 (E_RNA) where: Base-Base interactions energy: -132.371 where: short stacking energy: -67.731 Base-Backbone interact. energy: 0.323 local terms energy: -91.419564 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -191.485456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.485456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.485456 (E_RNA) where: Base-Base interactions energy: -117.419 where: short stacking energy: -67.308 Base-Backbone interact. energy: -0.006 local terms energy: -74.060537 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -18.135 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -154.264381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.264381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.264381 (E_RNA) where: Base-Base interactions energy: -85.282 where: short stacking energy: -48.425 Base-Backbone interact. energy: -0.638 local terms energy: -68.343977 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -11.234 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: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -109.641674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.641674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.641674 (E_RNA) where: Base-Base interactions energy: -43.335 where: short stacking energy: -43.335 Base-Backbone interact. energy: 0.714 local terms energy: -67.021557 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -101.215421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.215421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.215421 (E_RNA) where: Base-Base interactions energy: -37.511 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.281 local terms energy: -63.423050 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -90.067145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.067145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.067145 (E_RNA) where: Base-Base interactions energy: -32.409 where: short stacking energy: -28.513 Base-Backbone interact. energy: -0.541 local terms energy: -57.117595 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -2.639 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -83.644026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.644026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.644026 (E_RNA) where: Base-Base interactions energy: -29.120 where: short stacking energy: -19.729 Base-Backbone interact. energy: -1.369 local terms energy: -53.155132 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -5.969 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: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -232.409560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.409560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.409560 (E_RNA) where: Base-Base interactions energy: -147.882 where: short stacking energy: -68.781 Base-Backbone interact. energy: -0.584 local terms energy: -83.943825 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -257.492440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.492440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.492440 (E_RNA) where: Base-Base interactions energy: -168.608 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.307 local terms energy: -88.577280 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -22.105 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -227.297437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.297437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.297437 (E_RNA) where: Base-Base interactions energy: -156.685 where: short stacking energy: -52.889 Base-Backbone interact. energy: -0.058 local terms energy: -70.554054 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -213.681049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.681049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.681049 (E_RNA) where: Base-Base interactions energy: -134.517 where: short stacking energy: -78.576 Base-Backbone interact. energy: -0.014 local terms energy: -79.149889 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -206.871746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.871746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.871746 (E_RNA) where: Base-Base interactions energy: -129.942 where: short stacking energy: -63.861 Base-Backbone interact. energy: -0.266 local terms energy: -76.663261 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -9.927 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -159.590638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.590638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.590638 (E_RNA) where: Base-Base interactions energy: -98.469 where: short stacking energy: -47.151 Base-Backbone interact. energy: -0.208 local terms energy: -60.913620 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -5.448 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -94.965999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.965999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.965999 (E_RNA) where: Base-Base interactions energy: -31.871 where: short stacking energy: -22.100 Base-Backbone interact. energy: -0.916 local terms energy: -62.179371 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -113.830706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.830706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.830706 (E_RNA) where: Base-Base interactions energy: -50.897 where: short stacking energy: -31.966 Base-Backbone interact. energy: 0.192 local terms energy: -63.125949 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -11.259 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -89.530969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.530969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.530969 (E_RNA) where: Base-Base interactions energy: -35.287 where: short stacking energy: -27.004 Base-Backbone interact. energy: -0.212 local terms energy: -54.032307 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: 1.219 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -78.831990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.831990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.831990 (E_RNA) where: Base-Base interactions energy: -31.276 where: short stacking energy: -22.991 Base-Backbone interact. energy: 0.392 local terms energy: -47.948229 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: 2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -254.368410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.368410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.368410 (E_RNA) where: Base-Base interactions energy: -166.597 where: short stacking energy: -66.149 Base-Backbone interact. energy: -0.719 local terms energy: -87.051862 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -217.035208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.035208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.035208 (E_RNA) where: Base-Base interactions energy: -143.720 where: short stacking energy: -60.376 Base-Backbone interact. energy: -0.228 local terms energy: -73.088066 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -12.630 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -227.163571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.163571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.163571 (E_RNA) where: Base-Base interactions energy: -144.141 where: short stacking energy: -49.840 Base-Backbone interact. energy: -0.751 local terms energy: -82.271101 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -215.922574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.922574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.922574 (E_RNA) where: Base-Base interactions energy: -138.289 where: short stacking energy: -61.063 Base-Backbone interact. energy: -0.111 local terms energy: -77.522468 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -15.447 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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -200.489041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.489041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.489041 (E_RNA) where: Base-Base interactions energy: -118.908 where: short stacking energy: -61.780 Base-Backbone interact. energy: -0.084 local terms energy: -81.497280 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -156.757639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.757639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.757639 (E_RNA) where: Base-Base interactions energy: -84.509 where: short stacking energy: -45.276 Base-Backbone interact. energy: -0.388 local terms energy: -71.860710 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -107.016449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.016449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.016449 (E_RNA) where: Base-Base interactions energy: -39.202 where: short stacking energy: -35.060 Base-Backbone interact. energy: 0.192 local terms energy: -68.007049 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -93.645052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.645052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.645052 (E_RNA) where: Base-Base interactions energy: -29.325 where: short stacking energy: -29.237 Base-Backbone interact. energy: -0.073 local terms energy: -64.247044 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -97.863878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.863878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.863878 (E_RNA) where: Base-Base interactions energy: -47.205 where: short stacking energy: -36.248 Base-Backbone interact. energy: -0.187 local terms energy: -50.472135 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: 1.109 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -80.034075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.034075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.034075 (E_RNA) where: Base-Base interactions energy: -22.762 where: short stacking energy: -21.177 Base-Backbone interact. energy: -0.163 local terms energy: -57.108652 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -0.418 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -256.503695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.503695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.503695 (E_RNA) where: Base-Base interactions energy: -174.631 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.704 local terms energy: -81.168939 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -234.748274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.748274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.748274 (E_RNA) where: Base-Base interactions energy: -153.157 where: short stacking energy: -63.275 Base-Backbone interact. energy: -2.248 local terms energy: -79.343337 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -14.497 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: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -224.577986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.577986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.577986 (E_RNA) where: Base-Base interactions energy: -148.090 where: short stacking energy: -66.781 Base-Backbone interact. energy: -0.402 local terms energy: -76.086612 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -15.333 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -205.417275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.417275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.417275 (E_RNA) where: Base-Base interactions energy: -130.379 where: short stacking energy: -65.150 Base-Backbone interact. energy: -0.070 local terms energy: -74.968095 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -209.682289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.682289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.682289 (E_RNA) where: Base-Base interactions energy: -132.730 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.072 local terms energy: -76.880388 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -157.936653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.936653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.936653 (E_RNA) where: Base-Base interactions energy: -90.898 where: short stacking energy: -48.603 Base-Backbone interact. energy: 0.037 local terms energy: -67.076231 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -107.859558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.859558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.859558 (E_RNA) where: Base-Base interactions energy: -39.509 where: short stacking energy: -29.292 Base-Backbone interact. energy: 0.332 local terms energy: -68.682990 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -93.683736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.683736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.683736 (E_RNA) where: Base-Base interactions energy: -38.787 where: short stacking energy: -22.663 Base-Backbone interact. energy: -0.252 local terms energy: -54.644804 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -121.718306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.718306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.718306 (E_RNA) where: Base-Base interactions energy: -80.796 where: short stacking energy: -37.596 Base-Backbone interact. energy: -1.136 local terms energy: -39.786215 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -9.713 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -79.866424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.866424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.866424 (E_RNA) where: Base-Base interactions energy: -26.221 where: short stacking energy: -17.119 Base-Backbone interact. energy: -0.398 local terms energy: -53.247394 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: 3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -256.632479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.632479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.632479 (E_RNA) where: Base-Base interactions energy: -176.823 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.154 local terms energy: -79.655630 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -228.824371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.824371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.824371 (E_RNA) where: Base-Base interactions energy: -160.128 where: short stacking energy: -61.886 Base-Backbone interact. energy: -0.416 local terms energy: -68.280187 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -227.235545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.235545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.235545 (E_RNA) where: Base-Base interactions energy: -145.816 where: short stacking energy: -64.105 Base-Backbone interact. energy: -0.451 local terms energy: -80.968165 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -201.905704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.905704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.905704 (E_RNA) where: Base-Base interactions energy: -119.262 where: short stacking energy: -59.393 Base-Backbone interact. energy: 0.680 local terms energy: -83.323360 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -217.318538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.318538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.318538 (E_RNA) where: Base-Base interactions energy: -137.392 where: short stacking energy: -61.711 Base-Backbone interact. energy: -0.246 local terms energy: -79.680623 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -20.786 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: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -143.578203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.578203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.578203 (E_RNA) where: Base-Base interactions energy: -79.513 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.184 local terms energy: -63.880693 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -124.049497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.049497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.049497 (E_RNA) where: Base-Base interactions energy: -66.917 where: short stacking energy: -41.275 Base-Backbone interact. energy: 0.274 local terms energy: -57.406216 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -85.517915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.517915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.517915 (E_RNA) where: Base-Base interactions energy: -19.086 where: short stacking energy: -19.086 Base-Backbone interact. energy: -0.134 local terms energy: -66.298020 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -141.862662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.862662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.862662 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -36.483 Base-Backbone interact. energy: -0.047 local terms energy: -57.666947 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -11.865 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -88.406808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.406808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.406808 (E_RNA) where: Base-Base interactions energy: -37.487 where: short stacking energy: -22.906 Base-Backbone interact. energy: -0.199 local terms energy: -50.720497 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -5.640 flat angles P-C4'-P energy: -7.749 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -254.019535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.019535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.019535 (E_RNA) where: Base-Base interactions energy: -164.853 where: short stacking energy: -62.308 Base-Backbone interact. energy: -0.135 local terms energy: -89.031402 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -14.985 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -231.605256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.605256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.605256 (E_RNA) where: Base-Base interactions energy: -150.716 where: short stacking energy: -64.993 Base-Backbone interact. energy: -0.407 local terms energy: -80.482206 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -18.075 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -230.962793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.962793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.962793 (E_RNA) where: Base-Base interactions energy: -150.539 where: short stacking energy: -60.255 Base-Backbone interact. energy: -0.883 local terms energy: -79.540891 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -13.187 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: 369 Temperature: 1.050000 Total energy: -197.361394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.361394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.361394 (E_RNA) where: Base-Base interactions energy: -126.715 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.090 local terms energy: -70.557202 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -16.188 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -189.071272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.071272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.071272 (E_RNA) where: Base-Base interactions energy: -127.183 where: short stacking energy: -62.492 Base-Backbone interact. energy: -1.030 local terms energy: -60.858324 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -7.465 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -158.332447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.332447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.332447 (E_RNA) where: Base-Base interactions energy: -101.013 where: short stacking energy: -48.583 Base-Backbone interact. energy: -0.184 local terms energy: -57.136172 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -101.994212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.994212 (E_RNA) where: Base-Base interactions energy: -31.529 where: short stacking energy: -31.918 Base-Backbone interact. energy: -0.533 local terms energy: -69.932033 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -91.092967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.092967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.092967 (E_RNA) where: Base-Base interactions energy: -46.740 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.430 local terms energy: -43.923011 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -0.239 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -93.156783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.156783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.156783 (E_RNA) where: Base-Base interactions energy: -29.586 where: short stacking energy: -27.341 Base-Backbone interact. energy: 1.268 local terms energy: -64.837998 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -90.532167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.532167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.532167 (E_RNA) where: Base-Base interactions energy: -38.198 where: short stacking energy: -27.307 Base-Backbone interact. energy: 1.872 local terms energy: -54.206033 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -10.027 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -256.913512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.913512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.913512 (E_RNA) where: Base-Base interactions energy: -171.070 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.052 local terms energy: -85.791532 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -20.329 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: 370 Temperature: 0.950000 Total energy: -224.246201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.246201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.246201 (E_RNA) where: Base-Base interactions energy: -148.946 where: short stacking energy: -58.293 Base-Backbone interact. energy: -0.076 local terms energy: -75.224591 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -11.924 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: 370 Temperature: 1.000000 Total energy: -207.164181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.164181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.164181 (E_RNA) where: Base-Base interactions energy: -128.048 where: short stacking energy: -55.435 Base-Backbone interact. energy: -0.579 local terms energy: -78.536477 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -14.610 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -216.549418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.549418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.549418 (E_RNA) where: Base-Base interactions energy: -138.585 where: short stacking energy: -54.589 Base-Backbone interact. energy: -0.320 local terms energy: -77.644430 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -182.736389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.736389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.736389 (E_RNA) where: Base-Base interactions energy: -108.074 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.136 local terms energy: -74.526641 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -156.354268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.354268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.354268 (E_RNA) where: Base-Base interactions energy: -87.408 where: short stacking energy: -46.040 Base-Backbone interact. energy: -0.589 local terms energy: -68.357292 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -11.488 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -122.172638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.172638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.172638 (E_RNA) where: Base-Base interactions energy: -69.118 where: short stacking energy: -26.003 Base-Backbone interact. energy: -0.461 local terms energy: -52.593745 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -9.436 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -95.535007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.535007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.535007 (E_RNA) where: Base-Base interactions energy: -30.951 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.146 local terms energy: -64.437983 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -87.375021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.375021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.375021 (E_RNA) where: Base-Base interactions energy: -31.713 where: short stacking energy: -31.713 Base-Backbone interact. energy: -0.112 local terms energy: -55.550305 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -5.624 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -77.203533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.203533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.203533 (E_RNA) where: Base-Base interactions energy: -27.089 where: short stacking energy: -18.034 Base-Backbone interact. energy: -0.198 local terms energy: -49.915594 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: 5.604 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -252.003120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.003120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.003120 (E_RNA) where: Base-Base interactions energy: -163.445 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.190 local terms energy: -88.368437 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -9.297 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -227.025842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.025842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.025842 (E_RNA) where: Base-Base interactions energy: -146.288 where: short stacking energy: -59.134 Base-Backbone interact. energy: 0.058 local terms energy: -80.795317 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -229.410617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.410617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.410617 (E_RNA) where: Base-Base interactions energy: -146.536 where: short stacking energy: -56.657 Base-Backbone interact. energy: -0.050 local terms energy: -82.824271 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -219.289258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.289258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.289258 (E_RNA) where: Base-Base interactions energy: -145.216 where: short stacking energy: -62.491 Base-Backbone interact. energy: -1.055 local terms energy: -73.018276 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -194.542098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.542098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.542098 (E_RNA) where: Base-Base interactions energy: -124.495 where: short stacking energy: -49.921 Base-Backbone interact. energy: -1.455 local terms energy: -68.591742 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -160.469443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.469443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.469443 (E_RNA) where: Base-Base interactions energy: -87.133 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.128 local terms energy: -73.209019 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -101.997579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.997579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.997579 (E_RNA) where: Base-Base interactions energy: -37.888 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.060 local terms energy: -64.049501 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -12.146 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -94.293339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.293339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.293339 (E_RNA) where: Base-Base interactions energy: -23.284 where: short stacking energy: -23.284 Base-Backbone interact. energy: -0.099 local terms energy: -70.910588 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -78.534129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.534129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.534129 (E_RNA) where: Base-Base interactions energy: -27.541 where: short stacking energy: -22.171 Base-Backbone interact. energy: -0.242 local terms energy: -50.751115 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: 4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -82.689910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.689910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.689910 (E_RNA) where: Base-Base interactions energy: -29.150 where: short stacking energy: -24.840 Base-Backbone interact. energy: 1.227 local terms energy: -54.767333 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -258.859745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.859745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.859745 (E_RNA) where: Base-Base interactions energy: -175.281 where: short stacking energy: -74.039 Base-Backbone interact. energy: -0.376 local terms energy: -83.202774 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -18.255 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: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -241.604481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.604481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.604481 (E_RNA) where: Base-Base interactions energy: -153.404 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.059 local terms energy: -88.140664 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -221.685889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.685889 (E_RNA) where: Base-Base interactions energy: -139.040 where: short stacking energy: -61.445 Base-Backbone interact. energy: -0.218 local terms energy: -82.428569 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -231.388536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.388536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.388536 (E_RNA) where: Base-Base interactions energy: -157.158 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.426 local terms energy: -73.804454 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -155.900609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.900609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900609 (E_RNA) where: Base-Base interactions energy: -93.784 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.022 local terms energy: -62.094182 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -180.608759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.608759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.608759 (E_RNA) where: Base-Base interactions energy: -109.247 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.096 local terms energy: -71.265656 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -8.072 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -117.343217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.343217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.343217 (E_RNA) where: Base-Base interactions energy: -44.064 where: short stacking energy: -44.064 Base-Backbone interact. energy: 0.413 local terms energy: -73.691569 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -100.010488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.010488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.010488 (E_RNA) where: Base-Base interactions energy: -40.674 where: short stacking energy: -23.375 Base-Backbone interact. energy: 0.373 local terms energy: -59.709981 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -14.268 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -91.652338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.652338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.652338 (E_RNA) where: Base-Base interactions energy: -34.940 where: short stacking energy: -23.524 Base-Backbone interact. energy: -0.037 local terms energy: -56.675762 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -92.553888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.553888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.553888 (E_RNA) where: Base-Base interactions energy: -25.760 where: short stacking energy: -25.694 Base-Backbone interact. energy: -0.295 local terms energy: -66.498848 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -254.514186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.514186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.514186 (E_RNA) where: Base-Base interactions energy: -172.701 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.615 local terms energy: -81.198412 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -242.641038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.641038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.641038 (E_RNA) where: Base-Base interactions energy: -149.056 where: short stacking energy: -70.250 Base-Backbone interact. energy: -0.044 local terms energy: -93.541134 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -231.070832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.070832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.070832 (E_RNA) where: Base-Base interactions energy: -143.629 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.075 local terms energy: -87.366571 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -214.344234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.344234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.344234 (E_RNA) where: Base-Base interactions energy: -144.866 where: short stacking energy: -57.471 Base-Backbone interact. energy: -1.033 local terms energy: -68.445131 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -16.385 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -200.769091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.769091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.769091 (E_RNA) where: Base-Base interactions energy: -132.616 where: short stacking energy: -54.925 Base-Backbone interact. energy: -0.424 local terms energy: -67.728788 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -186.804604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.804604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.804604 (E_RNA) where: Base-Base interactions energy: -112.323 where: short stacking energy: -44.621 Base-Backbone interact. energy: 1.407 local terms energy: -75.888596 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -96.554364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.554364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.554364 (E_RNA) where: Base-Base interactions energy: -36.387 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.006 local terms energy: -60.160648 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -11.206 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -91.565070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.565070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.565070 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -22.706 Base-Backbone interact. energy: -0.146 local terms energy: -53.163285 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -81.991359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.991359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.991359 (E_RNA) where: Base-Base interactions energy: -29.611 where: short stacking energy: -29.523 Base-Backbone interact. energy: 0.246 local terms energy: -52.626235 where: bonds (distance) C4'-P energy: -4.062 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -82.820054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.820054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.820054 (E_RNA) where: Base-Base interactions energy: -25.212 where: short stacking energy: -12.862 Base-Backbone interact. energy: -0.969 local terms energy: -56.639246 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -9.456 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -223.239991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.239991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.239991 (E_RNA) where: Base-Base interactions energy: -143.427 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.217 local terms energy: -79.596315 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -13.575 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -253.722947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.722947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.722947 (E_RNA) where: Base-Base interactions energy: -173.800 where: short stacking energy: -68.945 Base-Backbone interact. energy: 0.690 local terms energy: -80.612298 where: bonds (distance) C4'-P energy: -10.834 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -222.394329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.394329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.394329 (E_RNA) where: Base-Base interactions energy: -149.180 where: short stacking energy: -59.520 Base-Backbone interact. energy: -0.099 local terms energy: -73.115470 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -15.038 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -215.338318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.338318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.338318 (E_RNA) where: Base-Base interactions energy: -138.815 where: short stacking energy: -52.684 Base-Backbone interact. energy: -0.572 local terms energy: -75.951746 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -198.522348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.522348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.522348 (E_RNA) where: Base-Base interactions energy: -122.980 where: short stacking energy: -54.299 Base-Backbone interact. energy: -0.322 local terms energy: -75.219909 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -10.572 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -187.932602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.932602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.932602 (E_RNA) where: Base-Base interactions energy: -103.402 where: short stacking energy: -52.552 Base-Backbone interact. energy: -0.072 local terms energy: -84.458766 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -14.986 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -99.755823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.755823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.755823 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -36.173 Base-Backbone interact. energy: -0.216 local terms energy: -57.829982 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -92.383297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.383297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.383297 (E_RNA) where: Base-Base interactions energy: -32.480 where: short stacking energy: -27.517 Base-Backbone interact. energy: -0.666 local terms energy: -59.236801 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -97.091822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.091822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.091822 (E_RNA) where: Base-Base interactions energy: -27.146 where: short stacking energy: -25.737 Base-Backbone interact. energy: -0.096 local terms energy: -69.849540 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -90.960252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.960252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.960252 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -15.877 Base-Backbone interact. energy: -0.358 local terms energy: -52.182102 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -1.348 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -229.544212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.544212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.544212 (E_RNA) where: Base-Base interactions energy: -142.800 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.147 local terms energy: -86.598127 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -20.792 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -254.610613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.610613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.610613 (E_RNA) where: Base-Base interactions energy: -170.939 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.413 local terms energy: -83.258528 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -226.897630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.897630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.897630 (E_RNA) where: Base-Base interactions energy: -149.896 where: short stacking energy: -61.297 Base-Backbone interact. energy: -0.455 local terms energy: -76.546211 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -19.478 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: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -224.504191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.504191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.504191 (E_RNA) where: Base-Base interactions energy: -140.422 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.148 local terms energy: -83.934793 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -203.498366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.498366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.498366 (E_RNA) where: Base-Base interactions energy: -137.592 where: short stacking energy: -55.814 Base-Backbone interact. energy: -0.149 local terms energy: -65.756981 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -174.369640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.369640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.369640 (E_RNA) where: Base-Base interactions energy: -114.331 where: short stacking energy: -48.794 Base-Backbone interact. energy: -0.064 local terms energy: -59.975078 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -10.724 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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -92.698742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.698742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.698742 (E_RNA) where: Base-Base interactions energy: -33.468 where: short stacking energy: -31.186 Base-Backbone interact. energy: 0.244 local terms energy: -59.475120 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -5.239 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -86.902473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.902473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.902473 (E_RNA) where: Base-Base interactions energy: -39.101 where: short stacking energy: -32.079 Base-Backbone interact. energy: -1.187 local terms energy: -46.614426 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: 3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -95.627372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.627372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.627372 (E_RNA) where: Base-Base interactions energy: -39.648 where: short stacking energy: -39.648 Base-Backbone interact. energy: 0.864 local terms energy: -56.842971 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -90.444493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.444493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.444493 (E_RNA) where: Base-Base interactions energy: -43.196 where: short stacking energy: -33.882 Base-Backbone interact. energy: 0.808 local terms energy: -48.055988 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -271.875486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.875486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.875486 (E_RNA) where: Base-Base interactions energy: -191.655 where: short stacking energy: -70.687 Base-Backbone interact. energy: -0.392 local terms energy: -79.828571 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -220.113173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.113173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.113173 (E_RNA) where: Base-Base interactions energy: -136.177 where: short stacking energy: -63.636 Base-Backbone interact. energy: -0.915 local terms energy: -83.021816 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -17.866 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -237.902398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.902398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.902398 (E_RNA) where: Base-Base interactions energy: -154.801 where: short stacking energy: -50.890 Base-Backbone interact. energy: -1.104 local terms energy: -81.997657 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -220.807049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.807049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.807049 (E_RNA) where: Base-Base interactions energy: -138.715 where: short stacking energy: -53.321 Base-Backbone interact. energy: -1.251 local terms energy: -80.841069 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -13.786 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -206.886603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.886603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.886603 (E_RNA) where: Base-Base interactions energy: -132.845 where: short stacking energy: -47.144 Base-Backbone interact. energy: -0.873 local terms energy: -73.168447 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -174.279821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.279821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.279821 (E_RNA) where: Base-Base interactions energy: -98.695 where: short stacking energy: -47.716 Base-Backbone interact. energy: 0.549 local terms energy: -76.134195 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -10.178 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -97.925978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.925978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.925978 (E_RNA) where: Base-Base interactions energy: -43.057 where: short stacking energy: -24.716 Base-Backbone interact. energy: -0.270 local terms energy: -54.599027 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -3.088 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -87.079943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.079943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.079943 (E_RNA) where: Base-Base interactions energy: -27.928 where: short stacking energy: -23.420 Base-Backbone interact. energy: -0.303 local terms energy: -58.849753 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -86.652627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.652627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.652627 (E_RNA) where: Base-Base interactions energy: -32.082 where: short stacking energy: -29.316 Base-Backbone interact. energy: -0.415 local terms energy: -54.155693 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -10.095 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -90.619388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.619388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.619388 (E_RNA) where: Base-Base interactions energy: -34.882 where: short stacking energy: -26.072 Base-Backbone interact. energy: -0.583 local terms energy: -55.154638 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -251.369350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.369350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.369350 (E_RNA) where: Base-Base interactions energy: -171.835 where: short stacking energy: -72.950 Base-Backbone interact. energy: -0.129 local terms energy: -79.405680 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -231.153578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.153578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.153578 (E_RNA) where: Base-Base interactions energy: -147.499 where: short stacking energy: -63.466 Base-Backbone interact. energy: -0.476 local terms energy: -83.178299 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -233.420719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.420719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.420719 (E_RNA) where: Base-Base interactions energy: -150.572 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.080 local terms energy: -82.768693 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -17.733 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -214.449547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.449547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.449547 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -51.838 Base-Backbone interact. energy: -0.143 local terms energy: -75.816932 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -13.946 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -214.391922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.391922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.391922 (E_RNA) where: Base-Base interactions energy: -140.685 where: short stacking energy: -58.356 Base-Backbone interact. energy: -0.171 local terms energy: -73.536121 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -16.086 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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -191.997692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.997692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.997692 (E_RNA) where: Base-Base interactions energy: -111.159 where: short stacking energy: -62.022 Base-Backbone interact. energy: -0.040 local terms energy: -80.799680 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -21.606 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -121.785498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.785498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.785498 (E_RNA) where: Base-Base interactions energy: -53.846 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.177 local terms energy: -67.762127 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -13.909 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -88.585879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.585879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.585879 (E_RNA) where: Base-Base interactions energy: -30.683 where: short stacking energy: -28.689 Base-Backbone interact. energy: -1.075 local terms energy: -56.828034 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -82.594826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.594826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.594826 (E_RNA) where: Base-Base interactions energy: -21.776 where: short stacking energy: -21.776 Base-Backbone interact. energy: -0.158 local terms energy: -60.661206 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -0.609 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: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -92.873284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.873284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.873284 (E_RNA) where: Base-Base interactions energy: -38.155 where: short stacking energy: -22.456 Base-Backbone interact. energy: 0.510 local terms energy: -55.228355 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -266.003565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.003565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.003565 (E_RNA) where: Base-Base interactions energy: -179.391 where: short stacking energy: -70.780 Base-Backbone interact. energy: -1.255 local terms energy: -85.357782 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -239.882034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.882034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.882034 (E_RNA) where: Base-Base interactions energy: -160.407 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.077 local terms energy: -79.398531 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -249.879482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.879482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.879482 (E_RNA) where: Base-Base interactions energy: -167.191 where: short stacking energy: -56.818 Base-Backbone interact. energy: -0.200 local terms energy: -82.488195 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -229.210084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.210084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.210084 (E_RNA) where: Base-Base interactions energy: -150.058 where: short stacking energy: -62.942 Base-Backbone interact. energy: -1.505 local terms energy: -77.646491 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -211.376742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.376742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.376742 (E_RNA) where: Base-Base interactions energy: -138.348 where: short stacking energy: -60.278 Base-Backbone interact. energy: -0.109 local terms energy: -72.920536 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -184.849545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.849545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.849545 (E_RNA) where: Base-Base interactions energy: -107.860 where: short stacking energy: -52.919 Base-Backbone interact. energy: -0.018 local terms energy: -76.971803 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -99.309749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.309749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.309749 (E_RNA) where: Base-Base interactions energy: -33.099 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.113 local terms energy: -66.097576 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -97.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.228091 (E_RNA) where: Base-Base interactions energy: -36.966 where: short stacking energy: -22.929 Base-Backbone interact. energy: -0.190 local terms energy: -60.071914 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -94.538961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.538961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.538961 (E_RNA) where: Base-Base interactions energy: -24.312 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.066 local terms energy: -70.161479 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -86.158620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.158620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.158620 (E_RNA) where: Base-Base interactions energy: -34.762 where: short stacking energy: -33.524 Base-Backbone interact. energy: 0.225 local terms energy: -51.621724 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -265.041584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.041584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.041584 (E_RNA) where: Base-Base interactions energy: -177.260 where: short stacking energy: -71.070 Base-Backbone interact. energy: -0.425 local terms energy: -87.356863 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -8.750 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -250.851998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.851998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.851998 (E_RNA) where: Base-Base interactions energy: -164.329 where: short stacking energy: -69.037 Base-Backbone interact. energy: -0.121 local terms energy: -86.402368 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -8.718 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: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -242.682695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.682695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.682695 (E_RNA) where: Base-Base interactions energy: -156.744 where: short stacking energy: -64.204 Base-Backbone interact. energy: -0.488 local terms energy: -85.450522 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -219.503537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.503537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.503537 (E_RNA) where: Base-Base interactions energy: -146.752 where: short stacking energy: -45.860 Base-Backbone interact. energy: 0.221 local terms energy: -72.972903 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -206.271982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.271982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.271982 (E_RNA) where: Base-Base interactions energy: -134.488 where: short stacking energy: -50.702 Base-Backbone interact. energy: -0.692 local terms energy: -71.092075 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -168.926280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.926280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.926280 (E_RNA) where: Base-Base interactions energy: -97.797 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.267 local terms energy: -70.861944 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -104.894099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.894099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.894099 (E_RNA) where: Base-Base interactions energy: -45.068 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.141 local terms energy: -59.685658 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -10.757 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -94.461653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.461653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.461653 (E_RNA) where: Base-Base interactions energy: -34.776 where: short stacking energy: -33.763 Base-Backbone interact. energy: -0.786 local terms energy: -58.899717 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -88.565624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.565624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.565624 (E_RNA) where: Base-Base interactions energy: -29.372 where: short stacking energy: -21.221 Base-Backbone interact. energy: 0.862 local terms energy: -60.056142 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -83.059207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.059207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.059207 (E_RNA) where: Base-Base interactions energy: -40.337 where: short stacking energy: -23.882 Base-Backbone interact. energy: -0.174 local terms energy: -42.547722 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -2.310 tors. eta vs tors. theta energy: 2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -256.990986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.990986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.990986 (E_RNA) where: Base-Base interactions energy: -174.464 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.565 local terms energy: -81.961980 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -240.480697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.480697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.480697 (E_RNA) where: Base-Base interactions energy: -152.011 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.128 local terms energy: -88.342418 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -18.773 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: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -245.874102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.874102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.874102 (E_RNA) where: Base-Base interactions energy: -154.140 where: short stacking energy: -67.953 Base-Backbone interact. energy: -0.056 local terms energy: -91.677645 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -212.997808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.997808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.997808 (E_RNA) where: Base-Base interactions energy: -152.837 where: short stacking energy: -53.685 Base-Backbone interact. energy: 0.686 local terms energy: -60.846392 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -1.783 tors. eta vs tors. theta energy: -13.091 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -171.902571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.902571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.902571 (E_RNA) where: Base-Base interactions energy: -99.960 where: short stacking energy: -49.839 Base-Backbone interact. energy: -0.030 local terms energy: -71.912754 where: bonds (distance) C4'-P energy: -10.715 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -208.977052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.977052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.977052 (E_RNA) where: Base-Base interactions energy: -139.695 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.077 local terms energy: -69.205052 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -11.282 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -94.720375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.720375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.720375 (E_RNA) where: Base-Base interactions energy: -38.769 where: short stacking energy: -22.666 Base-Backbone interact. energy: -0.353 local terms energy: -55.598513 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -93.121124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.121124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.121124 (E_RNA) where: Base-Base interactions energy: -27.896 where: short stacking energy: -27.406 Base-Backbone interact. energy: -0.082 local terms energy: -65.143013 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -89.905326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.905326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.905326 (E_RNA) where: Base-Base interactions energy: -38.085 where: short stacking energy: -24.680 Base-Backbone interact. energy: 0.351 local terms energy: -52.171982 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -82.437641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.437641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.437641 (E_RNA) where: Base-Base interactions energy: -23.687 where: short stacking energy: -18.205 Base-Backbone interact. energy: -0.511 local terms energy: -58.239761 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -249.886667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.886667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.886667 (E_RNA) where: Base-Base interactions energy: -166.895 where: short stacking energy: -74.706 Base-Backbone interact. energy: -0.148 local terms energy: -82.843123 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -239.876575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.876575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.876575 (E_RNA) where: Base-Base interactions energy: -154.687 where: short stacking energy: -60.396 Base-Backbone interact. energy: -0.309 local terms energy: -84.880110 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -236.771339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.771339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.771339 (E_RNA) where: Base-Base interactions energy: -150.136 where: short stacking energy: -59.278 Base-Backbone interact. energy: -1.501 local terms energy: -85.135199 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -15.251 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -225.310846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.310846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.310846 (E_RNA) where: Base-Base interactions energy: -156.924 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.095 local terms energy: -68.292298 where: bonds (distance) C4'-P energy: -9.792 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -17.925 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: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -164.910916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.910916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.910916 (E_RNA) where: Base-Base interactions energy: -93.894 where: short stacking energy: -54.323 Base-Backbone interact. energy: -0.084 local terms energy: -70.932427 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -9.286 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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -204.833384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.833384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.833384 (E_RNA) where: Base-Base interactions energy: -131.624 where: short stacking energy: -52.523 Base-Backbone interact. energy: -0.019 local terms energy: -73.190584 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -107.519077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.519077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.519077 (E_RNA) where: Base-Base interactions energy: -43.865 where: short stacking energy: -38.787 Base-Backbone interact. energy: 0.105 local terms energy: -63.759364 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -96.512437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.512437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.512437 (E_RNA) where: Base-Base interactions energy: -45.929 where: short stacking energy: -23.467 Base-Backbone interact. energy: -0.174 local terms energy: -50.409646 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -97.857468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.857468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.857468 (E_RNA) where: Base-Base interactions energy: -42.214 where: short stacking energy: -26.923 Base-Backbone interact. energy: -0.156 local terms energy: -55.487260 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -86.150786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.150786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.150786 (E_RNA) where: Base-Base interactions energy: -33.395 where: short stacking energy: -15.077 Base-Backbone interact. energy: -0.463 local terms energy: -52.293129 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: 4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -248.412025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.412025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.412025 (E_RNA) where: Base-Base interactions energy: -166.446 where: short stacking energy: -60.040 Base-Backbone interact. energy: -1.562 local terms energy: -80.403682 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -22.331 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -254.060217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.060217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.060217 (E_RNA) where: Base-Base interactions energy: -171.591 where: short stacking energy: -75.646 Base-Backbone interact. energy: -0.442 local terms energy: -82.027613 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -219.325502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.325502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.325502 (E_RNA) where: Base-Base interactions energy: -137.068 where: short stacking energy: -54.406 Base-Backbone interact. energy: -1.219 local terms energy: -81.038339 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -225.896710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.896710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.896710 (E_RNA) where: Base-Base interactions energy: -145.469 where: short stacking energy: -63.198 Base-Backbone interact. energy: -0.706 local terms energy: -79.721781 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -210.642202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.642202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.642202 (E_RNA) where: Base-Base interactions energy: -144.128 where: short stacking energy: -53.116 Base-Backbone interact. energy: -1.455 local terms energy: -65.058336 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -2.017 tors. eta vs tors. theta energy: -15.031 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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -154.091394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.091394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.091394 (E_RNA) where: Base-Base interactions energy: -85.832 where: short stacking energy: -41.930 Base-Backbone interact. energy: -0.129 local terms energy: -68.130079 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -11.404 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -106.758671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.758671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.758671 (E_RNA) where: Base-Base interactions energy: -47.923 where: short stacking energy: -25.691 Base-Backbone interact. energy: -0.129 local terms energy: -58.707481 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -6.672 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -91.847923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.847923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.847923 (E_RNA) where: Base-Base interactions energy: -46.381 where: short stacking energy: -23.923 Base-Backbone interact. energy: -0.255 local terms energy: -45.212094 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -4.976 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: 5.200 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -89.355182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.355182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.355182 (E_RNA) where: Base-Base interactions energy: -36.573 where: short stacking energy: -22.226 Base-Backbone interact. energy: 1.622 local terms energy: -54.403394 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -86.207866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.207866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.207866 (E_RNA) where: Base-Base interactions energy: -26.247 where: short stacking energy: -20.405 Base-Backbone interact. energy: -0.016 local terms energy: -59.944828 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -245.456284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.456284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.456284 (E_RNA) where: Base-Base interactions energy: -155.628 where: short stacking energy: -65.724 Base-Backbone interact. energy: -2.560 local terms energy: -87.268372 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -240.088072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.088072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.088072 (E_RNA) where: Base-Base interactions energy: -155.461 where: short stacking energy: -59.453 Base-Backbone interact. energy: -0.943 local terms energy: -83.683909 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -252.122254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.122254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.122254 (E_RNA) where: Base-Base interactions energy: -169.462 where: short stacking energy: -70.501 Base-Backbone interact. energy: -0.869 local terms energy: -81.791664 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -222.145046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.145046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.145046 (E_RNA) where: Base-Base interactions energy: -145.689 where: short stacking energy: -64.801 Base-Backbone interact. energy: -0.033 local terms energy: -76.422337 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -230.629912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.629912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.629912 (E_RNA) where: Base-Base interactions energy: -144.438 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.620 local terms energy: -85.571798 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -18.293 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -152.148335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.148335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.148335 (E_RNA) where: Base-Base interactions energy: -92.704 where: short stacking energy: -32.695 Base-Backbone interact. energy: -0.086 local terms energy: -59.358633 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -93.597526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.597526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.597526 (E_RNA) where: Base-Base interactions energy: -33.665 where: short stacking energy: -23.904 Base-Backbone interact. energy: -0.314 local terms energy: -59.618548 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -127.693126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.693126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.693126 (E_RNA) where: Base-Base interactions energy: -66.787 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.547 local terms energy: -60.359603 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -9.637 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -84.240510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.240510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.240510 (E_RNA) where: Base-Base interactions energy: -27.379 where: short stacking energy: -20.050 Base-Backbone interact. energy: 0.991 local terms energy: -57.852228 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: 2.673 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: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -84.943632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.943632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.943632 (E_RNA) where: Base-Base interactions energy: -24.990 where: short stacking energy: -12.527 Base-Backbone interact. energy: -0.297 local terms energy: -59.656663 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -246.966199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.966199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.966199 (E_RNA) where: Base-Base interactions energy: -166.466 where: short stacking energy: -76.927 Base-Backbone interact. energy: -0.158 local terms energy: -80.342493 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -242.475009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.475009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.475009 (E_RNA) where: Base-Base interactions energy: -155.442 where: short stacking energy: -59.793 Base-Backbone interact. energy: -1.167 local terms energy: -85.866107 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -251.677360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.677360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.677360 (E_RNA) where: Base-Base interactions energy: -163.925 where: short stacking energy: -61.484 Base-Backbone interact. energy: -0.322 local terms energy: -87.430299 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -226.752739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.752739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.752739 (E_RNA) where: Base-Base interactions energy: -142.923 where: short stacking energy: -62.029 Base-Backbone interact. energy: -0.235 local terms energy: -83.595229 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -221.971612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.971612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.971612 (E_RNA) where: Base-Base interactions energy: -144.557 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.621 local terms energy: -76.792862 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -157.286869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.286869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.286869 (E_RNA) where: Base-Base interactions energy: -85.522 where: short stacking energy: -45.906 Base-Backbone interact. energy: -1.171 local terms energy: -70.593706 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -8.586 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -104.182606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.182606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.182606 (E_RNA) where: Base-Base interactions energy: -43.909 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.121 local terms energy: -60.153164 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -87.109361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.109361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.109361 (E_RNA) where: Base-Base interactions energy: -38.233 where: short stacking energy: -31.247 Base-Backbone interact. energy: -0.116 local terms energy: -48.760479 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -98.377889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.377889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.377889 (E_RNA) where: Base-Base interactions energy: -42.188 where: short stacking energy: -34.523 Base-Backbone interact. energy: -0.059 local terms energy: -56.131191 where: bonds (distance) C4'-P energy: -8.948 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -81.483793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.483793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.483793 (E_RNA) where: Base-Base interactions energy: -25.974 where: short stacking energy: -25.974 Base-Backbone interact. energy: -0.290 local terms energy: -55.219902 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -3.802 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: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -245.542403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.542403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.542403 (E_RNA) where: Base-Base interactions energy: -165.608 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.261 local terms energy: -79.673644 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -5.925 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -255.989804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.989804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.989804 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.243 local terms energy: -86.096933 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -237.203062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.203062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.203062 (E_RNA) where: Base-Base interactions energy: -153.773 where: short stacking energy: -71.255 Base-Backbone interact. energy: -0.109 local terms energy: -83.320895 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.683 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -215.369511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.369511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.369511 (E_RNA) where: Base-Base interactions energy: -140.600 where: short stacking energy: -55.894 Base-Backbone interact. energy: -0.236 local terms energy: -74.533928 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -214.570835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.570835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.570835 (E_RNA) where: Base-Base interactions energy: -146.160 where: short stacking energy: -62.953 Base-Backbone interact. energy: -0.016 local terms energy: -68.394430 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -6.856 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -185.967032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.967032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.967032 (E_RNA) where: Base-Base interactions energy: -106.062 where: short stacking energy: -60.241 Base-Backbone interact. energy: -0.047 local terms energy: -79.857312 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -95.811994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.811994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.811994 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -26.121 Base-Backbone interact. energy: -0.365 local terms energy: -57.490423 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -105.147737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.147737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.147737 (E_RNA) where: Base-Base interactions energy: -41.074 where: short stacking energy: -26.577 Base-Backbone interact. energy: 0.573 local terms energy: -64.646583 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -94.481265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.481265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.481265 (E_RNA) where: Base-Base interactions energy: -38.446 where: short stacking energy: -31.703 Base-Backbone interact. energy: -0.202 local terms energy: -55.832627 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -81.007374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.007374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.007374 (E_RNA) where: Base-Base interactions energy: -31.323 where: short stacking energy: -29.554 Base-Backbone interact. energy: -0.386 local terms energy: -49.298753 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -255.686542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.686542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.686542 (E_RNA) where: Base-Base interactions energy: -173.153 where: short stacking energy: -70.421 Base-Backbone interact. energy: -1.224 local terms energy: -81.309119 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -241.592046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.592046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.592046 (E_RNA) where: Base-Base interactions energy: -153.050 where: short stacking energy: -64.453 Base-Backbone interact. energy: -0.026 local terms energy: -88.516199 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -19.523 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -246.633351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.633351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.633351 (E_RNA) where: Base-Base interactions energy: -164.011 where: short stacking energy: -70.476 Base-Backbone interact. energy: 0.774 local terms energy: -83.396406 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -18.874 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -218.724469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.724469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.724469 (E_RNA) where: Base-Base interactions energy: -141.034 where: short stacking energy: -48.426 Base-Backbone interact. energy: -0.022 local terms energy: -77.667970 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -209.814981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.814981 (E_RNA) where: Base-Base interactions energy: -131.151 where: short stacking energy: -54.371 Base-Backbone interact. energy: -0.041 local terms energy: -78.623586 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -189.026220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.026220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.026220 (E_RNA) where: Base-Base interactions energy: -112.952 where: short stacking energy: -53.956 Base-Backbone interact. energy: -0.174 local terms energy: -75.900494 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -115.098090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.098090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.098090 (E_RNA) where: Base-Base interactions energy: -53.069 where: short stacking energy: -33.747 Base-Backbone interact. energy: -0.834 local terms energy: -61.195241 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -86.209011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.209011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.209011 (E_RNA) where: Base-Base interactions energy: -32.325 where: short stacking energy: -28.334 Base-Backbone interact. energy: 0.496 local terms energy: -54.379914 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -84.902755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.902755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.902755 (E_RNA) where: Base-Base interactions energy: -32.584 where: short stacking energy: -20.418 Base-Backbone interact. energy: -0.188 local terms energy: -52.130705 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: 5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -84.901948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.901948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.901948 (E_RNA) where: Base-Base interactions energy: -23.467 where: short stacking energy: -23.467 Base-Backbone interact. energy: -0.998 local terms energy: -60.436765 where: bonds (distance) C4'-P energy: -10.089 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -256.781051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.781051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.781051 (E_RNA) where: Base-Base interactions energy: -179.354 where: short stacking energy: -70.141 Base-Backbone interact. energy: -0.534 local terms energy: -76.892512 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -241.016327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.016327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.016327 (E_RNA) where: Base-Base interactions energy: -163.727 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.007 local terms energy: -77.282424 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -241.445660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.445660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.445660 (E_RNA) where: Base-Base interactions energy: -157.455 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.003 local terms energy: -83.987363 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -21.082 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -212.174345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.174345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.174345 (E_RNA) where: Base-Base interactions energy: -141.988 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.226 local terms energy: -69.959883 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -203.936748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.936748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.936748 (E_RNA) where: Base-Base interactions energy: -135.111 where: short stacking energy: -58.629 Base-Backbone interact. energy: -0.261 local terms energy: -68.565003 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -12.082 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: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -176.907827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.907827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.907827 (E_RNA) where: Base-Base interactions energy: -102.851 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.122 local terms energy: -73.934824 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -103.372390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.372390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.372390 (E_RNA) where: Base-Base interactions energy: -41.709 where: short stacking energy: -41.534 Base-Backbone interact. energy: -0.039 local terms energy: -61.624981 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -100.908897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.908897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.908897 (E_RNA) where: Base-Base interactions energy: -41.043 where: short stacking energy: -23.509 Base-Backbone interact. energy: 1.366 local terms energy: -61.231492 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -85.574738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.574738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.574738 (E_RNA) where: Base-Base interactions energy: -30.728 where: short stacking energy: -23.325 Base-Backbone interact. energy: 1.310 local terms energy: -56.156330 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -90.825731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.825731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.825731 (E_RNA) where: Base-Base interactions energy: -28.994 where: short stacking energy: -28.994 Base-Backbone interact. energy: -0.079 local terms energy: -61.752911 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -252.060221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.060221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.060221 (E_RNA) where: Base-Base interactions energy: -162.195 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.072 local terms energy: -89.792328 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -254.824920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.824920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.824920 (E_RNA) where: Base-Base interactions energy: -166.146 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.852 local terms energy: -87.826923 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -223.231147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.231147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.231147 (E_RNA) where: Base-Base interactions energy: -145.035 where: short stacking energy: -64.943 Base-Backbone interact. energy: 0.199 local terms energy: -78.395478 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -225.619583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.619583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.619583 (E_RNA) where: Base-Base interactions energy: -150.317 where: short stacking energy: -56.792 Base-Backbone interact. energy: -0.887 local terms energy: -74.414767 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -16.082 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -227.964535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.964535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.964535 (E_RNA) where: Base-Base interactions energy: -153.358 where: short stacking energy: -66.378 Base-Backbone interact. energy: -0.103 local terms energy: -74.503768 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -177.133988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.133988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.133988 (E_RNA) where: Base-Base interactions energy: -108.044 where: short stacking energy: -55.979 Base-Backbone interact. energy: -0.299 local terms energy: -68.790658 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -102.569057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.569057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569057 (E_RNA) where: Base-Base interactions energy: -42.655 where: short stacking energy: -37.094 Base-Backbone interact. energy: 0.442 local terms energy: -60.356045 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -11.102 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -107.728904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.728904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.728904 (E_RNA) where: Base-Base interactions energy: -38.858 where: short stacking energy: -23.551 Base-Backbone interact. energy: 0.632 local terms energy: -69.502875 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -100.168205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.168205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.168205 (E_RNA) where: Base-Base interactions energy: -45.214 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.388 local terms energy: -54.566692 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -1.960 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -86.677482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.677482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.677482 (E_RNA) where: Base-Base interactions energy: -32.039 where: short stacking energy: -17.887 Base-Backbone interact. energy: -0.112 local terms energy: -54.526764 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: 1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -252.712997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.712997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.712997 (E_RNA) where: Base-Base interactions energy: -171.055 where: short stacking energy: -72.457 Base-Backbone interact. energy: -1.053 local terms energy: -80.605771 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -245.065218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.065218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.065218 (E_RNA) where: Base-Base interactions energy: -154.116 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.246 local terms energy: -90.703337 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -233.589679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.589679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.589679 (E_RNA) where: Base-Base interactions energy: -142.373 where: short stacking energy: -66.387 Base-Backbone interact. energy: -0.268 local terms energy: -90.948954 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -19.969 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -219.724901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.724901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.724901 (E_RNA) where: Base-Base interactions energy: -143.721 where: short stacking energy: -60.913 Base-Backbone interact. energy: -0.131 local terms energy: -75.873516 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -213.721220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.721220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.721220 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -49.307 Base-Backbone interact. energy: -0.885 local terms energy: -74.498199 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -176.777958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.777958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.777958 (E_RNA) where: Base-Base interactions energy: -106.586 where: short stacking energy: -52.267 Base-Backbone interact. energy: -0.160 local terms energy: -70.031971 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -97.936872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.936872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.936872 (E_RNA) where: Base-Base interactions energy: -36.373 where: short stacking energy: -36.373 Base-Backbone interact. energy: -0.207 local terms energy: -61.356895 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -7.338 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -86.264460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.264460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.264460 (E_RNA) where: Base-Base interactions energy: -29.945 where: short stacking energy: -23.595 Base-Backbone interact. energy: -0.009 local terms energy: -56.310724 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -80.610859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.610859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.610859 (E_RNA) where: Base-Base interactions energy: -23.698 where: short stacking energy: -18.075 Base-Backbone interact. energy: 0.525 local terms energy: -57.437592 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -78.668586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.668586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.668586 (E_RNA) where: Base-Base interactions energy: -22.107 where: short stacking energy: -19.829 Base-Backbone interact. energy: -0.347 local terms energy: -56.214857 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -258.531041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.531041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.531041 (E_RNA) where: Base-Base interactions energy: -170.962 where: short stacking energy: -68.817 Base-Backbone interact. energy: -0.315 local terms energy: -87.254757 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -249.170967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.170967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.170967 (E_RNA) where: Base-Base interactions energy: -162.902 where: short stacking energy: -70.217 Base-Backbone interact. energy: -0.260 local terms energy: -86.008169 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -22.307 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -228.244349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.244349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.244349 (E_RNA) where: Base-Base interactions energy: -161.279 where: short stacking energy: -57.041 Base-Backbone interact. energy: -0.102 local terms energy: -66.863449 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -228.563388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.563388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.563388 (E_RNA) where: Base-Base interactions energy: -144.973 where: short stacking energy: -67.853 Base-Backbone interact. energy: -0.008 local terms energy: -83.582288 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -16.957 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -215.980300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.980300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.980300 (E_RNA) where: Base-Base interactions energy: -140.354 where: short stacking energy: -57.378 Base-Backbone interact. energy: -1.466 local terms energy: -74.160755 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -195.766494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.766494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.766494 (E_RNA) where: Base-Base interactions energy: -118.001 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.158 local terms energy: -77.607410 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -5.645 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -93.044821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.044821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.044821 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -21.825 Base-Backbone interact. energy: 1.364 local terms energy: -61.551746 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -96.188538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.188538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.188538 (E_RNA) where: Base-Base interactions energy: -36.213 where: short stacking energy: -28.997 Base-Backbone interact. energy: -1.202 local terms energy: -58.774104 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -77.836662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.836662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.836662 (E_RNA) where: Base-Base interactions energy: -23.266 where: short stacking energy: -18.181 Base-Backbone interact. energy: 2.517 local terms energy: -57.087313 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: 2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -80.664109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.664109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.664109 (E_RNA) where: Base-Base interactions energy: -23.031 where: short stacking energy: -23.031 Base-Backbone interact. energy: -0.170 local terms energy: -57.463112 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -263.676984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.676984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.676984 (E_RNA) where: Base-Base interactions energy: -174.859 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.184 local terms energy: -88.634320 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -229.381096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.381096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.381096 (E_RNA) where: Base-Base interactions energy: -147.001 where: short stacking energy: -72.787 Base-Backbone interact. energy: -0.348 local terms energy: -82.031503 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -244.447446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.447446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.447446 (E_RNA) where: Base-Base interactions energy: -165.489 where: short stacking energy: -68.693 Base-Backbone interact. energy: -1.462 local terms energy: -77.496644 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -22.655 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -215.998011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.998011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.998011 (E_RNA) where: Base-Base interactions energy: -141.664 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.175 local terms energy: -74.159005 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -190.023854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.023854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.023854 (E_RNA) where: Base-Base interactions energy: -129.190 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.045 local terms energy: -60.788508 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -191.850366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.850366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.850366 (E_RNA) where: Base-Base interactions energy: -113.704 where: short stacking energy: -56.417 Base-Backbone interact. energy: -0.007 local terms energy: -78.139241 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -103.949351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.949351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.949351 (E_RNA) where: Base-Base interactions energy: -37.191 where: short stacking energy: -22.042 Base-Backbone interact. energy: -1.154 local terms energy: -65.604264 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -11.278 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -91.402029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.402029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.402029 (E_RNA) where: Base-Base interactions energy: -28.023 where: short stacking energy: -17.320 Base-Backbone interact. energy: -0.186 local terms energy: -63.192456 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -10.427 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -98.627021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.627021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.627021 (E_RNA) where: Base-Base interactions energy: -35.048 where: short stacking energy: -20.038 Base-Backbone interact. energy: -0.224 local terms energy: -63.355083 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -91.232063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.232063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.232063 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -18.170 Base-Backbone interact. energy: -0.199 local terms energy: -57.628734 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -261.935484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.935484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.935484 (E_RNA) where: Base-Base interactions energy: -173.971 where: short stacking energy: -74.036 Base-Backbone interact. energy: 1.135 local terms energy: -89.099966 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -242.520763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.520763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.520763 (E_RNA) where: Base-Base interactions energy: -153.668 where: short stacking energy: -63.144 Base-Backbone interact. energy: -0.106 local terms energy: -88.746444 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -19.230 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -219.375407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.375407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.375407 (E_RNA) where: Base-Base interactions energy: -141.712 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.501 local terms energy: -77.162204 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -228.338562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.338562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.338562 (E_RNA) where: Base-Base interactions energy: -149.221 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.024 local terms energy: -79.093389 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -20.077 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -197.359731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.359731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.359731 (E_RNA) where: Base-Base interactions energy: -122.111 where: short stacking energy: -67.156 Base-Backbone interact. energy: -0.031 local terms energy: -75.217777 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -20.654 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -180.030355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.030355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.030355 (E_RNA) where: Base-Base interactions energy: -102.793 where: short stacking energy: -50.772 Base-Backbone interact. energy: -0.513 local terms energy: -76.724315 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -15.134 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -117.633133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.633133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.633133 (E_RNA) where: Base-Base interactions energy: -61.122 where: short stacking energy: -32.623 Base-Backbone interact. energy: -0.197 local terms energy: -56.314188 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -6.043 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -127.370369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.370369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.370369 (E_RNA) where: Base-Base interactions energy: -66.977 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.213 local terms energy: -60.180403 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -82.616503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.616503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.616503 (E_RNA) where: Base-Base interactions energy: -25.096 where: short stacking energy: -25.096 Base-Backbone interact. energy: -0.167 local terms energy: -57.353072 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -80.069024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.069024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.069024 (E_RNA) where: Base-Base interactions energy: -19.238 where: short stacking energy: -19.135 Base-Backbone interact. energy: -0.224 local terms energy: -60.607390 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -8.278 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -263.222779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.222779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.222779 (E_RNA) where: Base-Base interactions energy: -173.003 where: short stacking energy: -71.259 Base-Backbone interact. energy: -1.193 local terms energy: -89.026838 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -236.883879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.883879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.883879 (E_RNA) where: Base-Base interactions energy: -157.142 where: short stacking energy: -67.891 Base-Backbone interact. energy: -1.271 local terms energy: -78.470829 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -6.157 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -231.942289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.942289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.942289 (E_RNA) where: Base-Base interactions energy: -160.971 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.550 local terms energy: -70.421109 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -15.031 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: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -193.741515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.741515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.741515 (E_RNA) where: Base-Base interactions energy: -107.591 where: short stacking energy: -55.143 Base-Backbone interact. energy: -0.034 local terms energy: -86.117230 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -18.700 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: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -223.384069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.384069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.384069 (E_RNA) where: Base-Base interactions energy: -141.878 where: short stacking energy: -52.658 Base-Backbone interact. energy: -0.005 local terms energy: -81.500901 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -185.242516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.242516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.242516 (E_RNA) where: Base-Base interactions energy: -111.546 where: short stacking energy: -50.514 Base-Backbone interact. energy: 0.218 local terms energy: -73.914418 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -149.063091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.063091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.063091 (E_RNA) where: Base-Base interactions energy: -80.802 where: short stacking energy: -42.787 Base-Backbone interact. energy: 0.270 local terms energy: -68.531681 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -9.850 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -148.857791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.857791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.857791 (E_RNA) where: Base-Base interactions energy: -88.228 where: short stacking energy: -33.124 Base-Backbone interact. energy: -0.642 local terms energy: -59.987877 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -90.978839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.978839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.978839 (E_RNA) where: Base-Base interactions energy: -27.723 where: short stacking energy: -26.802 Base-Backbone interact. energy: 0.647 local terms energy: -63.903219 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -15.986 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: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -83.101544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.101544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.101544 (E_RNA) where: Base-Base interactions energy: -20.879 where: short stacking energy: -14.177 Base-Backbone interact. energy: -0.283 local terms energy: -61.938995 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -249.124984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.124984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.124984 (E_RNA) where: Base-Base interactions energy: -160.267 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.166 local terms energy: -88.691589 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -15.512 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -260.554149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.554149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.554149 (E_RNA) where: Base-Base interactions energy: -182.480 where: short stacking energy: -71.233 Base-Backbone interact. energy: 0.325 local terms energy: -78.399227 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -13.460 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -234.426008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.426008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.426008 (E_RNA) where: Base-Base interactions energy: -148.006 where: short stacking energy: -65.259 Base-Backbone interact. energy: -1.556 local terms energy: -84.864155 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -18.570 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: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -196.110419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.110419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.110419 (E_RNA) where: Base-Base interactions energy: -111.254 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.201 local terms energy: -84.656155 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -10.001 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -217.908059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.908059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.908059 (E_RNA) where: Base-Base interactions energy: -140.419 where: short stacking energy: -56.271 Base-Backbone interact. energy: 0.152 local terms energy: -77.641713 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -16.416 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -184.504030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.504030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.504030 (E_RNA) where: Base-Base interactions energy: -111.888 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.207 local terms energy: -72.408928 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -141.103485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.103485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.103485 (E_RNA) where: Base-Base interactions energy: -79.755 where: short stacking energy: -43.135 Base-Backbone interact. energy: 0.063 local terms energy: -61.412237 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -138.635433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.635433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.635433 (E_RNA) where: Base-Base interactions energy: -78.622 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.620 local terms energy: -59.392889 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -89.684394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.684394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.684394 (E_RNA) where: Base-Base interactions energy: -28.416 where: short stacking energy: -16.739 Base-Backbone interact. energy: -0.914 local terms energy: -60.353924 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -12.277 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -78.676651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.676651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.676651 (E_RNA) where: Base-Base interactions energy: -24.937 where: short stacking energy: -24.937 Base-Backbone interact. energy: -0.075 local terms energy: -53.664990 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -251.109114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.109114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.109114 (E_RNA) where: Base-Base interactions energy: -161.841 where: short stacking energy: -64.734 Base-Backbone interact. energy: -1.492 local terms energy: -87.775721 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -232.348217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.348217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348217 (E_RNA) where: Base-Base interactions energy: -146.322 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.007 local terms energy: -86.019693 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -19.245 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -240.420383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.420383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.420383 (E_RNA) where: Base-Base interactions energy: -155.463 where: short stacking energy: -59.995 Base-Backbone interact. energy: -0.217 local terms energy: -84.740324 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -214.309251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.309251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.309251 (E_RNA) where: Base-Base interactions energy: -133.294 where: short stacking energy: -50.585 Base-Backbone interact. energy: -0.278 local terms energy: -80.737310 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -184.574298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.574298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.574298 (E_RNA) where: Base-Base interactions energy: -107.297 where: short stacking energy: -52.454 Base-Backbone interact. energy: -0.316 local terms energy: -76.961469 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -189.249468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.249468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.249468 (E_RNA) where: Base-Base interactions energy: -116.475 where: short stacking energy: -64.136 Base-Backbone interact. energy: 0.492 local terms energy: -73.266346 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -13.612 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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -143.584640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.584640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.584640 (E_RNA) where: Base-Base interactions energy: -68.973 where: short stacking energy: -33.178 Base-Backbone interact. energy: -0.114 local terms energy: -74.497633 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -9.311 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -134.104432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.104432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.104432 (E_RNA) where: Base-Base interactions energy: -81.352 where: short stacking energy: -35.604 Base-Backbone interact. energy: -0.129 local terms energy: -52.623234 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -89.439530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.439530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.439530 (E_RNA) where: Base-Base interactions energy: -35.309 where: short stacking energy: -15.519 Base-Backbone interact. energy: 1.436 local terms energy: -55.566442 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: 3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -78.576391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.576391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.576391 (E_RNA) where: Base-Base interactions energy: -27.421 where: short stacking energy: -20.474 Base-Backbone interact. energy: 0.028 local terms energy: -51.183001 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -225.684393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.684393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.684393 (E_RNA) where: Base-Base interactions energy: -138.864 where: short stacking energy: -50.107 Base-Backbone interact. energy: -1.834 local terms energy: -84.986131 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -18.022 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -243.026108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.026108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.026108 (E_RNA) where: Base-Base interactions energy: -163.442 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.433 local terms energy: -79.151612 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -238.786573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.786573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.786573 (E_RNA) where: Base-Base interactions energy: -162.633 where: short stacking energy: -60.179 Base-Backbone interact. energy: -0.568 local terms energy: -75.586274 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -18.521 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -230.536026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.536026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.536026 (E_RNA) where: Base-Base interactions energy: -154.020 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.956 local terms energy: -75.559647 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -19.528 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -193.528577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.528577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.528577 (E_RNA) where: Base-Base interactions energy: -121.838 where: short stacking energy: -62.727 Base-Backbone interact. energy: -0.354 local terms energy: -71.336492 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -154.807014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.807014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.807014 (E_RNA) where: Base-Base interactions energy: -90.618 where: short stacking energy: -32.135 Base-Backbone interact. energy: -0.473 local terms energy: -63.715483 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -142.966105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.966105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.966105 (E_RNA) where: Base-Base interactions energy: -78.420 where: short stacking energy: -36.472 Base-Backbone interact. energy: 0.234 local terms energy: -64.779842 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -7.724 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -89.216616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.216616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.216616 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -17.489 Base-Backbone interact. energy: -0.179 local terms energy: -55.437998 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -12.757 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: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -106.966545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.966545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.966545 (E_RNA) where: Base-Base interactions energy: -39.523 where: short stacking energy: -34.109 Base-Backbone interact. energy: 0.154 local terms energy: -67.597589 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -84.132413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.132413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.132413 (E_RNA) where: Base-Base interactions energy: -34.408 where: short stacking energy: -21.932 Base-Backbone interact. energy: -0.363 local terms energy: -49.361284 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: 7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -238.789136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.789136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.789136 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -55.518 Base-Backbone interact. energy: -1.059 local terms energy: -89.782449 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -15.528 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -252.349238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.349238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.349238 (E_RNA) where: Base-Base interactions energy: -168.849 where: short stacking energy: -64.553 Base-Backbone interact. energy: -0.708 local terms energy: -82.791828 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -20.619 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: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -241.478611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.478611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.478611 (E_RNA) where: Base-Base interactions energy: -163.285 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.233 local terms energy: -77.961281 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -240.526038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.526038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.526038 (E_RNA) where: Base-Base interactions energy: -159.035 where: short stacking energy: -58.951 Base-Backbone interact. energy: -1.018 local terms energy: -80.473410 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -10.454 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -18.280 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -178.510933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.510933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.510933 (E_RNA) where: Base-Base interactions energy: -102.227 where: short stacking energy: -58.849 Base-Backbone interact. energy: -0.107 local terms energy: -76.177303 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -15.102 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -149.375196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.375196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.375196 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -40.877 Base-Backbone interact. energy: -0.135 local terms energy: -71.447626 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -154.253256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.253256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.253256 (E_RNA) where: Base-Base interactions energy: -95.843 where: short stacking energy: -45.753 Base-Backbone interact. energy: 0.673 local terms energy: -59.083388 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -102.660196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.660196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.660196 (E_RNA) where: Base-Base interactions energy: -37.348 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.240 local terms energy: -65.072555 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -87.801976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.801976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.801976 (E_RNA) where: Base-Base interactions energy: -32.979 where: short stacking energy: -21.065 Base-Backbone interact. energy: -0.188 local terms energy: -54.635500 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -12.115 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -77.023054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.023054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.023054 (E_RNA) where: Base-Base interactions energy: -27.136 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.330 local terms energy: -49.556560 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -260.541381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.541381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.541381 (E_RNA) where: Base-Base interactions energy: -169.908 where: short stacking energy: -70.210 Base-Backbone interact. energy: 0.430 local terms energy: -91.063736 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -233.205613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.205613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.205613 (E_RNA) where: Base-Base interactions energy: -164.460 where: short stacking energy: -61.152 Base-Backbone interact. energy: -0.206 local terms energy: -68.540161 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: -17.796 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -235.782955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.782955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.782955 (E_RNA) where: Base-Base interactions energy: -162.032 where: short stacking energy: -68.661 Base-Backbone interact. energy: 0.663 local terms energy: -74.413874 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -2.320 tors. eta vs tors. theta energy: -20.655 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: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -231.457049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.457049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.457049 (E_RNA) where: Base-Base interactions energy: -164.182 where: short stacking energy: -49.449 Base-Backbone interact. energy: -0.613 local terms energy: -66.661381 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -12.608 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -175.255679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.255679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.255679 (E_RNA) where: Base-Base interactions energy: -101.425 where: short stacking energy: -51.921 Base-Backbone interact. energy: -0.766 local terms energy: -73.064265 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -161.000252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.000252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.000252 (E_RNA) where: Base-Base interactions energy: -93.188 where: short stacking energy: -53.909 Base-Backbone interact. energy: -0.007 local terms energy: -67.805535 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -12.036 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -178.579788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.579788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.579788 (E_RNA) where: Base-Base interactions energy: -103.027 where: short stacking energy: -55.799 Base-Backbone interact. energy: 0.397 local terms energy: -75.948928 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -95.717364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.717364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.717364 (E_RNA) where: Base-Base interactions energy: -31.326 where: short stacking energy: -31.326 Base-Backbone interact. energy: -0.132 local terms energy: -64.259586 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -90.256082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.256082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.256082 (E_RNA) where: Base-Base interactions energy: -35.001 where: short stacking energy: -30.476 Base-Backbone interact. energy: -0.112 local terms energy: -55.142872 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: 2.791 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -91.144435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.144435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.144435 (E_RNA) where: Base-Base interactions energy: -31.339 where: short stacking energy: -19.764 Base-Backbone interact. energy: -0.297 local terms energy: -59.508742 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: 2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -260.395459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.395459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.395459 (E_RNA) where: Base-Base interactions energy: -169.443 where: short stacking energy: -63.358 Base-Backbone interact. energy: -0.229 local terms energy: -90.723742 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -241.162008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.162008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.162008 (E_RNA) where: Base-Base interactions energy: -164.668 where: short stacking energy: -70.260 Base-Backbone interact. energy: -0.098 local terms energy: -76.396129 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -20.086 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -235.330815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.330815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.330815 (E_RNA) where: Base-Base interactions energy: -150.363 where: short stacking energy: -63.922 Base-Backbone interact. energy: -0.690 local terms energy: -84.277704 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -226.757151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.757151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.757151 (E_RNA) where: Base-Base interactions energy: -152.078 where: short stacking energy: -51.493 Base-Backbone interact. energy: -0.463 local terms energy: -74.216863 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -17.926 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -188.750711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.750711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.750711 (E_RNA) where: Base-Base interactions energy: -115.710 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.006 local terms energy: -73.034345 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -9.513 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -167.840268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.840268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.840268 (E_RNA) where: Base-Base interactions energy: -97.402 where: short stacking energy: -41.225 Base-Backbone interact. energy: -0.301 local terms energy: -70.137250 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -141.333838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.333838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.333838 (E_RNA) where: Base-Base interactions energy: -80.616 where: short stacking energy: -43.895 Base-Backbone interact. energy: -0.213 local terms energy: -60.504888 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -102.223300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.223300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.223300 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -40.013 Base-Backbone interact. energy: -0.108 local terms energy: -61.822815 where: bonds (distance) C4'-P energy: -8.715 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -94.194342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.194342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.194342 (E_RNA) where: Base-Base interactions energy: -41.403 where: short stacking energy: -30.741 Base-Backbone interact. energy: -0.211 local terms energy: -52.579821 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -82.584046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.584046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.584046 (E_RNA) where: Base-Base interactions energy: -21.060 where: short stacking energy: -21.060 Base-Backbone interact. energy: -0.213 local terms energy: -61.310586 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -6.684 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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -260.213323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.213323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.213323 (E_RNA) where: Base-Base interactions energy: -174.143 where: short stacking energy: -70.064 Base-Backbone interact. energy: 0.156 local terms energy: -86.226459 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -227.613854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.613854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.613854 (E_RNA) where: Base-Base interactions energy: -145.111 where: short stacking energy: -64.234 Base-Backbone interact. energy: -0.062 local terms energy: -82.440793 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -18.418 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -223.842731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.842731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.842731 (E_RNA) where: Base-Base interactions energy: -144.629 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.425 local terms energy: -78.788364 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -224.275887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.275887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.275887 (E_RNA) where: Base-Base interactions energy: -150.362 where: short stacking energy: -58.227 Base-Backbone interact. energy: -0.086 local terms energy: -73.827392 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -195.017586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.017586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.017586 (E_RNA) where: Base-Base interactions energy: -116.214 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.191 local terms energy: -78.613007 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -156.157985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.157985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.157985 (E_RNA) where: Base-Base interactions energy: -99.366 where: short stacking energy: -51.976 Base-Backbone interact. energy: 1.341 local terms energy: -58.133126 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -145.394728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.394728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.394728 (E_RNA) where: Base-Base interactions energy: -87.615 where: short stacking energy: -49.503 Base-Backbone interact. energy: -0.121 local terms energy: -57.658092 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -8.422 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -110.378189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.378189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.378189 (E_RNA) where: Base-Base interactions energy: -53.022 where: short stacking energy: -29.685 Base-Backbone interact. energy: -0.238 local terms energy: -57.118667 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -89.355148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.355148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.355148 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.107 local terms energy: -50.508475 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -7.444 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -77.883135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.883135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.883135 (E_RNA) where: Base-Base interactions energy: -25.252 where: short stacking energy: -24.906 Base-Backbone interact. energy: -0.424 local terms energy: -52.206774 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -266.981265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.981265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.981265 (E_RNA) where: Base-Base interactions energy: -183.972 where: short stacking energy: -77.876 Base-Backbone interact. energy: -0.523 local terms energy: -82.485878 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -244.505938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.505938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.505938 (E_RNA) where: Base-Base interactions energy: -156.204 where: short stacking energy: -59.614 Base-Backbone interact. energy: -0.455 local terms energy: -87.846616 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -237.743403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.743403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.743403 (E_RNA) where: Base-Base interactions energy: -162.690 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.090 local terms energy: -74.963303 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -18.584 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -225.487022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.487022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.487022 (E_RNA) where: Base-Base interactions energy: -141.164 where: short stacking energy: -55.145 Base-Backbone interact. energy: -0.787 local terms energy: -83.536158 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -203.550220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.550220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.550220 (E_RNA) where: Base-Base interactions energy: -124.988 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.666 local terms energy: -77.895937 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -163.212627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.212627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.212627 (E_RNA) where: Base-Base interactions energy: -93.896 where: short stacking energy: -44.010 Base-Backbone interact. energy: -0.218 local terms energy: -69.098886 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -133.285006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.285006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.285006 (E_RNA) where: Base-Base interactions energy: -76.989 where: short stacking energy: -39.531 Base-Backbone interact. energy: -0.027 local terms energy: -56.268689 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -87.050952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.050952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.050952 (E_RNA) where: Base-Base interactions energy: -33.958 where: short stacking energy: -32.928 Base-Backbone interact. energy: -0.284 local terms energy: -52.809257 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -10.509 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: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -97.598962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.598962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.598962 (E_RNA) where: Base-Base interactions energy: -40.471 where: short stacking energy: -34.537 Base-Backbone interact. energy: -0.106 local terms energy: -57.022371 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -78.195124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.195124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.195124 (E_RNA) where: Base-Base interactions energy: -21.183 where: short stacking energy: -21.183 Base-Backbone interact. energy: 0.477 local terms energy: -57.489691 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -9.875 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: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -238.571853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.571853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.571853 (E_RNA) where: Base-Base interactions energy: -159.558 where: short stacking energy: -56.810 Base-Backbone interact. energy: -0.089 local terms energy: -78.924679 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -241.501098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.501098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501098 (E_RNA) where: Base-Base interactions energy: -162.225 where: short stacking energy: -68.717 Base-Backbone interact. energy: -0.201 local terms energy: -79.075667 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -234.370639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.370639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.370639 (E_RNA) where: Base-Base interactions energy: -156.411 where: short stacking energy: -52.520 Base-Backbone interact. energy: -0.955 local terms energy: -77.004509 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -225.949828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.949828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.949828 (E_RNA) where: Base-Base interactions energy: -146.516 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.963 local terms energy: -78.471093 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -194.223681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.223681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.223681 (E_RNA) where: Base-Base interactions energy: -119.771 where: short stacking energy: -57.243 Base-Backbone interact. energy: -0.081 local terms energy: -74.371687 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -183.934793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.934793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.934793 (E_RNA) where: Base-Base interactions energy: -105.714 where: short stacking energy: -54.155 Base-Backbone interact. energy: 0.206 local terms energy: -78.426568 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -17.585 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -118.893655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.893655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.893655 (E_RNA) where: Base-Base interactions energy: -59.027 where: short stacking energy: -24.902 Base-Backbone interact. energy: -0.546 local terms energy: -59.319978 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -3.042 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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -90.499545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.499545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.499545 (E_RNA) where: Base-Base interactions energy: -37.198 where: short stacking energy: -28.363 Base-Backbone interact. energy: 2.159 local terms energy: -55.460741 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -101.599418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.599418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.599418 (E_RNA) where: Base-Base interactions energy: -37.658 where: short stacking energy: -31.602 Base-Backbone interact. energy: -0.378 local terms energy: -63.563609 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -93.607256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.607256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.607256 (E_RNA) where: Base-Base interactions energy: -46.310 where: short stacking energy: -17.999 Base-Backbone interact. energy: -0.143 local terms energy: -47.155019 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: 2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -243.432284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.432284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.432284 (E_RNA) where: Base-Base interactions energy: -164.460 where: short stacking energy: -59.300 Base-Backbone interact. energy: -0.979 local terms energy: -77.992609 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -15.274 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -247.689840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.689840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.689840 (E_RNA) where: Base-Base interactions energy: -177.612 where: short stacking energy: -56.086 Base-Backbone interact. energy: -0.411 local terms energy: -69.666682 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -231.593108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.593108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.593108 (E_RNA) where: Base-Base interactions energy: -148.899 where: short stacking energy: -64.545 Base-Backbone interact. energy: 0.641 local terms energy: -83.335180 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -228.754243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.754243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.754243 (E_RNA) where: Base-Base interactions energy: -151.939 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.240 local terms energy: -76.575893 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -201.851743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.851743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.851743 (E_RNA) where: Base-Base interactions energy: -131.816 where: short stacking energy: -42.191 Base-Backbone interact. energy: -0.307 local terms energy: -69.728419 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -11.373 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -132.054811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.054811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.054811 (E_RNA) where: Base-Base interactions energy: -62.522 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.150 local terms energy: -69.383150 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -164.644071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.644071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.644071 (E_RNA) where: Base-Base interactions energy: -99.736 where: short stacking energy: -50.319 Base-Backbone interact. energy: -0.334 local terms energy: -64.574128 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -88.754900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.754900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.754900 (E_RNA) where: Base-Base interactions energy: -37.524 where: short stacking energy: -37.524 Base-Backbone interact. energy: -0.006 local terms energy: -51.224927 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -91.757799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.757799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.757799 (E_RNA) where: Base-Base interactions energy: -32.421 where: short stacking energy: -31.793 Base-Backbone interact. energy: 1.339 local terms energy: -60.675460 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -80.822694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.822694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.822694 (E_RNA) where: Base-Base interactions energy: -18.012 where: short stacking energy: -12.590 Base-Backbone interact. energy: -1.112 local terms energy: -61.698770 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: 3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -236.465303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.465303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.465303 (E_RNA) where: Base-Base interactions energy: -158.477 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.242 local terms energy: -77.746054 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -243.248814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.248814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.248814 (E_RNA) where: Base-Base interactions energy: -171.092 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.241 local terms energy: -71.916246 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -16.495 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: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -230.394082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.394082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.394082 (E_RNA) where: Base-Base interactions energy: -155.682 where: short stacking energy: -66.716 Base-Backbone interact. energy: -0.500 local terms energy: -74.211175 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -219.940891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.940891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.940891 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.078 local terms energy: -71.878740 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -196.301514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.301514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.301514 (E_RNA) where: Base-Base interactions energy: -121.499 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.096 local terms energy: -74.706316 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -109.541315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.541315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.541315 (E_RNA) where: Base-Base interactions energy: -50.730 where: short stacking energy: -33.943 Base-Backbone interact. energy: -1.740 local terms energy: -57.071250 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -4.606 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -102.783765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.783765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.783765 (E_RNA) where: Base-Base interactions energy: -40.281 where: short stacking energy: -31.418 Base-Backbone interact. energy: 1.473 local terms energy: -63.976281 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -116.264702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264702 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -25.688 Base-Backbone interact. energy: -0.678 local terms energy: -50.199348 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -10.779 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -88.593196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.593196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.593196 (E_RNA) where: Base-Base interactions energy: -30.347 where: short stacking energy: -22.353 Base-Backbone interact. energy: 2.106 local terms energy: -60.352038 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -82.014219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.014219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.014219 (E_RNA) where: Base-Base interactions energy: -30.585 where: short stacking energy: -20.705 Base-Backbone interact. energy: -0.305 local terms energy: -51.124343 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: 3.369 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: 405 Temperature: 0.900000 Total energy: -241.302993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.302993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.302993 (E_RNA) where: Base-Base interactions energy: -154.232 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.016 local terms energy: -87.055307 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -250.572953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.572953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.572953 (E_RNA) where: Base-Base interactions energy: -166.660 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.875 local terms energy: -83.037783 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -11.098 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -244.487647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.487647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.487647 (E_RNA) where: Base-Base interactions energy: -158.189 where: short stacking energy: -61.660 Base-Backbone interact. energy: -0.971 local terms energy: -85.327541 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -17.427 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -203.296823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.296823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.296823 (E_RNA) where: Base-Base interactions energy: -117.240 where: short stacking energy: -57.477 Base-Backbone interact. energy: -0.016 local terms energy: -86.040653 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -226.628771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.628771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.628771 (E_RNA) where: Base-Base interactions energy: -147.209 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.379 local terms energy: -79.039950 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -144.930345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.930345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.930345 (E_RNA) where: Base-Base interactions energy: -81.733 where: short stacking energy: -35.186 Base-Backbone interact. energy: -1.098 local terms energy: -62.099000 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -96.054367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.054367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.054367 (E_RNA) where: Base-Base interactions energy: -33.557 where: short stacking energy: -25.960 Base-Backbone interact. energy: -2.552 local terms energy: -59.945506 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -96.662697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.662697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.662697 (E_RNA) where: Base-Base interactions energy: -36.431 where: short stacking energy: -30.469 Base-Backbone interact. energy: -0.166 local terms energy: -60.065367 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -92.649652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.649652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.649652 (E_RNA) where: Base-Base interactions energy: -34.589 where: short stacking energy: -34.589 Base-Backbone interact. energy: 2.406 local terms energy: -60.466741 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -86.834355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.834355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.834355 (E_RNA) where: Base-Base interactions energy: -32.885 where: short stacking energy: -15.137 Base-Backbone interact. energy: -0.183 local terms energy: -53.765719 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -245.703147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.703147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.703147 (E_RNA) where: Base-Base interactions energy: -167.964 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.560 local terms energy: -77.179184 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -231.262835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.262835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.262835 (E_RNA) where: Base-Base interactions energy: -161.662 where: short stacking energy: -65.429 Base-Backbone interact. energy: 1.196 local terms energy: -70.796574 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -202.428797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.428797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.428797 (E_RNA) where: Base-Base interactions energy: -121.908 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.034 local terms energy: -80.486534 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -227.873468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.873468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.873468 (E_RNA) where: Base-Base interactions energy: -139.770 where: short stacking energy: -59.464 Base-Backbone interact. energy: -2.298 local terms energy: -85.805540 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -21.732 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: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -222.884748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.884748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.884748 (E_RNA) where: Base-Base interactions energy: -140.380 where: short stacking energy: -58.725 Base-Backbone interact. energy: -0.603 local terms energy: -81.901848 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -13.146 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: 406 Temperature: 1.150000 Total energy: -143.079981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.079981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.079981 (E_RNA) where: Base-Base interactions energy: -81.226 where: short stacking energy: -33.363 Base-Backbone interact. energy: 0.985 local terms energy: -62.838229 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -108.230294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.230294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.230294 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -32.827 Base-Backbone interact. energy: -0.303 local terms energy: -65.850543 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -92.785564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.785564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.785564 (E_RNA) where: Base-Base interactions energy: -28.163 where: short stacking energy: -24.759 Base-Backbone interact. energy: -0.339 local terms energy: -64.284259 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -87.029703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.029703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.029703 (E_RNA) where: Base-Base interactions energy: -28.111 where: short stacking energy: -25.405 Base-Backbone interact. energy: -0.135 local terms energy: -58.783463 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -95.233816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.233816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.233816 (E_RNA) where: Base-Base interactions energy: -35.759 where: short stacking energy: -24.320 Base-Backbone interact. energy: -0.239 local terms energy: -59.236178 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -233.074935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.074935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.074935 (E_RNA) where: Base-Base interactions energy: -160.995 where: short stacking energy: -62.900 Base-Backbone interact. energy: -0.527 local terms energy: -71.553669 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.003 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: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -227.234672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.234672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.234672 (E_RNA) where: Base-Base interactions energy: -144.262 where: short stacking energy: -56.843 Base-Backbone interact. energy: -0.817 local terms energy: -82.155501 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -19.084 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -216.732688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.732688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.732688 (E_RNA) where: Base-Base interactions energy: -136.124 where: short stacking energy: -74.678 Base-Backbone interact. energy: 0.587 local terms energy: -81.195272 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -224.687703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.687703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.687703 (E_RNA) where: Base-Base interactions energy: -150.001 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.148 local terms energy: -74.539214 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -220.471221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.471221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.471221 (E_RNA) where: Base-Base interactions energy: -148.831 where: short stacking energy: -63.761 Base-Backbone interact. energy: 0.255 local terms energy: -71.895368 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -171.080662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.080662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.080662 (E_RNA) where: Base-Base interactions energy: -106.518 where: short stacking energy: -38.929 Base-Backbone interact. energy: -0.097 local terms energy: -64.465421 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -103.559303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.559303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.559303 (E_RNA) where: Base-Base interactions energy: -40.699 where: short stacking energy: -40.899 Base-Backbone interact. energy: -1.098 local terms energy: -61.761920 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -102.588050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.588050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.588050 (E_RNA) where: Base-Base interactions energy: -51.830 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.430 local terms energy: -50.328199 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -7.530 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -89.218614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.218614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.218614 (E_RNA) where: Base-Base interactions energy: -34.565 where: short stacking energy: -23.948 Base-Backbone interact. energy: -0.412 local terms energy: -54.241121 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -77.598406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.598406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.598406 (E_RNA) where: Base-Base interactions energy: -25.436 where: short stacking energy: -25.436 Base-Backbone interact. energy: -0.301 local terms energy: -51.861594 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -244.977863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.977863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.977863 (E_RNA) where: Base-Base interactions energy: -160.576 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.095 local terms energy: -84.307142 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -17.468 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: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -246.353855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.353855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.353855 (E_RNA) where: Base-Base interactions energy: -164.452 where: short stacking energy: -60.336 Base-Backbone interact. energy: -0.785 local terms energy: -81.116535 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -15.845 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: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -239.939144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.939144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.939144 (E_RNA) where: Base-Base interactions energy: -150.782 where: short stacking energy: -66.828 Base-Backbone interact. energy: -1.481 local terms energy: -87.676048 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -205.171838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.171838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.171838 (E_RNA) where: Base-Base interactions energy: -132.390 where: short stacking energy: -59.625 Base-Backbone interact. energy: -0.056 local terms energy: -72.725758 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -17.611 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -236.086316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.086316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.086316 (E_RNA) where: Base-Base interactions energy: -156.801 where: short stacking energy: -57.264 Base-Backbone interact. energy: -0.049 local terms energy: -79.235550 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -173.912084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.912084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.912084 (E_RNA) where: Base-Base interactions energy: -108.276 where: short stacking energy: -34.982 Base-Backbone interact. energy: -0.627 local terms energy: -65.009500 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -5.098 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -123.430300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.430300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.430300 (E_RNA) where: Base-Base interactions energy: -69.701 where: short stacking energy: -39.059 Base-Backbone interact. energy: -0.367 local terms energy: -53.362604 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -8.093 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: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -99.730698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.730698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.730698 (E_RNA) where: Base-Base interactions energy: -32.774 where: short stacking energy: -28.988 Base-Backbone interact. energy: 0.210 local terms energy: -67.166773 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -88.776774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.776774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.776774 (E_RNA) where: Base-Base interactions energy: -22.250 where: short stacking energy: -17.293 Base-Backbone interact. energy: -0.014 local terms energy: -66.512835 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -14.484 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -76.094840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.094840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.094840 (E_RNA) where: Base-Base interactions energy: -14.685 where: short stacking energy: -14.785 Base-Backbone interact. energy: -0.496 local terms energy: -60.914514 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: 3.574 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: 409 Temperature: 0.900000 Total energy: -226.842779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.842779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.842779 (E_RNA) where: Base-Base interactions energy: -150.831 where: short stacking energy: -56.970 Base-Backbone interact. energy: -0.113 local terms energy: -75.898106 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -16.418 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: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -237.419679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.419679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.419679 (E_RNA) where: Base-Base interactions energy: -159.793 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.517 local terms energy: -77.109715 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -229.085697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.085697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.085697 (E_RNA) where: Base-Base interactions energy: -145.997 where: short stacking energy: -63.794 Base-Backbone interact. energy: 0.401 local terms energy: -83.489663 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -233.539395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.539395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.539395 (E_RNA) where: Base-Base interactions energy: -155.512 where: short stacking energy: -60.382 Base-Backbone interact. energy: -1.112 local terms energy: -76.915697 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -203.294141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.294141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.294141 (E_RNA) where: Base-Base interactions energy: -118.157 where: short stacking energy: -58.844 Base-Backbone interact. energy: 0.433 local terms energy: -85.569813 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -173.291216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.291216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.291216 (E_RNA) where: Base-Base interactions energy: -100.874 where: short stacking energy: -48.773 Base-Backbone interact. energy: -1.185 local terms energy: -71.231913 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -11.527 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: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -93.546037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.546037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.546037 (E_RNA) where: Base-Base interactions energy: -35.304 where: short stacking energy: -24.398 Base-Backbone interact. energy: 0.078 local terms energy: -58.320254 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -92.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.910154 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -32.973 Base-Backbone interact. energy: 2.215 local terms energy: -61.706623 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -90.957625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.957625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.957625 (E_RNA) where: Base-Base interactions energy: -39.836 where: short stacking energy: -22.053 Base-Backbone interact. energy: 0.443 local terms energy: -51.565041 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: 1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -84.541115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.541115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.541115 (E_RNA) where: Base-Base interactions energy: -31.623 where: short stacking energy: -20.626 Base-Backbone interact. energy: -1.999 local terms energy: -50.918999 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: 3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -246.595194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.595194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.595194 (E_RNA) where: Base-Base interactions energy: -163.269 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.205 local terms energy: -83.121873 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -9.488 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: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -229.998308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.998308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.998308 (E_RNA) where: Base-Base interactions energy: -150.598 where: short stacking energy: -52.254 Base-Backbone interact. energy: -0.108 local terms energy: -79.292154 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -225.649618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.649618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.649618 (E_RNA) where: Base-Base interactions energy: -141.041 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.461 local terms energy: -84.148182 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -14.253 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -209.952854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.952854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.952854 (E_RNA) where: Base-Base interactions energy: -140.932 where: short stacking energy: -59.642 Base-Backbone interact. energy: -0.324 local terms energy: -68.696705 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -197.027104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.027104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.027104 (E_RNA) where: Base-Base interactions energy: -124.203 where: short stacking energy: -51.558 Base-Backbone interact. energy: -0.594 local terms energy: -72.230280 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -156.716555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.716555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.716555 (E_RNA) where: Base-Base interactions energy: -93.679 where: short stacking energy: -41.741 Base-Backbone interact. energy: -0.485 local terms energy: -62.552104 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -11.323 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -95.946630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.946630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.946630 (E_RNA) where: Base-Base interactions energy: -38.686 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.048 local terms energy: -57.212409 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -5.569 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -95.127341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.127341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.127341 (E_RNA) where: Base-Base interactions energy: -36.864 where: short stacking energy: -20.608 Base-Backbone interact. energy: 1.308 local terms energy: -59.571380 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -77.803365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.803365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.803365 (E_RNA) where: Base-Base interactions energy: -31.713 where: short stacking energy: -18.195 Base-Backbone interact. energy: -0.456 local terms energy: -45.634161 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: 4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -96.992147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.992147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.992147 (E_RNA) where: Base-Base interactions energy: -41.462 where: short stacking energy: -31.934 Base-Backbone interact. energy: -0.126 local terms energy: -55.404990 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -246.089806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.089806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.089806 (E_RNA) where: Base-Base interactions energy: -158.189 where: short stacking energy: -64.912 Base-Backbone interact. energy: -0.325 local terms energy: -87.575621 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -232.667244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.667244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.667244 (E_RNA) where: Base-Base interactions energy: -148.623 where: short stacking energy: -56.767 Base-Backbone interact. energy: -0.797 local terms energy: -83.247100 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -228.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.782999 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -61.806 Base-Backbone interact. energy: -0.020 local terms energy: -77.892004 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -14.775 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -219.296663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.296663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.296663 (E_RNA) where: Base-Base interactions energy: -130.500 where: short stacking energy: -64.995 Base-Backbone interact. energy: 1.113 local terms energy: -89.909593 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -218.717914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.717914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.717914 (E_RNA) where: Base-Base interactions energy: -148.353 where: short stacking energy: -58.375 Base-Backbone interact. energy: -0.341 local terms energy: -70.023712 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -178.655822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.655822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.655822 (E_RNA) where: Base-Base interactions energy: -107.540 where: short stacking energy: -50.249 Base-Backbone interact. energy: -0.182 local terms energy: -70.933985 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -13.783 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -95.845802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.845802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.845802 (E_RNA) where: Base-Base interactions energy: -29.927 where: short stacking energy: -30.042 Base-Backbone interact. energy: 1.958 local terms energy: -67.876431 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -81.242382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.242382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.242382 (E_RNA) where: Base-Base interactions energy: -27.015 where: short stacking energy: -20.426 Base-Backbone interact. energy: -0.351 local terms energy: -53.876681 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -84.907755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.907755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.907755 (E_RNA) where: Base-Base interactions energy: -32.409 where: short stacking energy: -28.046 Base-Backbone interact. energy: -0.150 local terms energy: -52.348715 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -78.399290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.399290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.399290 (E_RNA) where: Base-Base interactions energy: -29.437 where: short stacking energy: -29.437 Base-Backbone interact. energy: -0.392 local terms energy: -48.570447 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -4.957 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -258.256258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.256258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.256258 (E_RNA) where: Base-Base interactions energy: -168.013 where: short stacking energy: -66.646 Base-Backbone interact. energy: -1.633 local terms energy: -88.609840 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -234.943235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.943235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.943235 (E_RNA) where: Base-Base interactions energy: -156.572 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.022 local terms energy: -78.348924 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -220.970134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.970134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.970134 (E_RNA) where: Base-Base interactions energy: -129.901 where: short stacking energy: -60.133 Base-Backbone interact. energy: -1.316 local terms energy: -89.752545 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -239.858405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.858405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.858405 (E_RNA) where: Base-Base interactions energy: -162.581 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.086 local terms energy: -77.191664 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -213.075436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.075436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.075436 (E_RNA) where: Base-Base interactions energy: -141.490 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.886 local terms energy: -70.699349 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -12.766 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: 412 Temperature: 1.150000 Total energy: -164.501249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.501249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.501249 (E_RNA) where: Base-Base interactions energy: -100.573 where: short stacking energy: -44.131 Base-Backbone interact. energy: -0.103 local terms energy: -63.825204 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -102.246800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.246800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.246800 (E_RNA) where: Base-Base interactions energy: -49.847 where: short stacking energy: -30.963 Base-Backbone interact. energy: 0.390 local terms energy: -52.789687 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -3.178 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -96.958563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.958563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.958563 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -29.651 Base-Backbone interact. energy: 0.692 local terms energy: -55.828469 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -88.924440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.924440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.924440 (E_RNA) where: Base-Base interactions energy: -31.448 where: short stacking energy: -23.350 Base-Backbone interact. energy: -0.354 local terms energy: -57.122363 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -79.678405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.678405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.678405 (E_RNA) where: Base-Base interactions energy: -32.989 where: short stacking energy: -25.753 Base-Backbone interact. energy: 0.158 local terms energy: -46.848052 where: bonds (distance) C4'-P energy: -5.328 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -250.368002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.368002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.368002 (E_RNA) where: Base-Base interactions energy: -166.015 where: short stacking energy: -69.288 Base-Backbone interact. energy: -2.356 local terms energy: -81.997011 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -228.036732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.036732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.036732 (E_RNA) where: Base-Base interactions energy: -139.947 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.623 local terms energy: -87.466648 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -23.027 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -221.435424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.435424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.435424 (E_RNA) where: Base-Base interactions energy: -138.934 where: short stacking energy: -54.470 Base-Backbone interact. energy: 0.557 local terms energy: -83.057687 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -228.528906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.528906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.528906 (E_RNA) where: Base-Base interactions energy: -149.612 where: short stacking energy: -50.676 Base-Backbone interact. energy: -1.066 local terms energy: -77.851512 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -224.296005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.296005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.296005 (E_RNA) where: Base-Base interactions energy: -149.292 where: short stacking energy: -58.128 Base-Backbone interact. energy: -0.197 local terms energy: -74.806849 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -146.355138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.355138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.355138 (E_RNA) where: Base-Base interactions energy: -82.896 where: short stacking energy: -37.876 Base-Backbone interact. energy: -1.324 local terms energy: -62.135084 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -12.707 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -157.356396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.356396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.356396 (E_RNA) where: Base-Base interactions energy: -86.510 where: short stacking energy: -40.549 Base-Backbone interact. energy: -0.025 local terms energy: -70.821761 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -10.348 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -91.740073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.740073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.740073 (E_RNA) where: Base-Base interactions energy: -32.742 where: short stacking energy: -31.652 Base-Backbone interact. energy: -0.219 local terms energy: -58.778688 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -101.121620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.121620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.121620 (E_RNA) where: Base-Base interactions energy: -39.239 where: short stacking energy: -27.205 Base-Backbone interact. energy: -0.135 local terms energy: -61.747815 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -81.137030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.137030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.137030 (E_RNA) where: Base-Base interactions energy: -27.902 where: short stacking energy: -21.660 Base-Backbone interact. energy: -0.219 local terms energy: -53.015628 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: 1.405 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -246.162065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.162065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.162065 (E_RNA) where: Base-Base interactions energy: -175.479 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.480 local terms energy: -70.203912 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -18.074 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -222.018567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.018567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.018567 (E_RNA) where: Base-Base interactions energy: -135.779 where: short stacking energy: -60.227 Base-Backbone interact. energy: -0.010 local terms energy: -86.229335 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -222.081704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.081704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.081704 (E_RNA) where: Base-Base interactions energy: -152.129 where: short stacking energy: -46.620 Base-Backbone interact. energy: -0.552 local terms energy: -69.401223 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -14.261 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -222.867482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.867482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.867482 (E_RNA) where: Base-Base interactions energy: -138.579 where: short stacking energy: -59.610 Base-Backbone interact. energy: -0.374 local terms energy: -83.914899 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -16.534 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -218.470991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.470991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.470991 (E_RNA) where: Base-Base interactions energy: -141.463 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.189 local terms energy: -76.818343 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -150.213914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.213914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.213914 (E_RNA) where: Base-Base interactions energy: -87.305 where: short stacking energy: -40.895 Base-Backbone interact. energy: -0.278 local terms energy: -62.630938 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -8.612 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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -154.748821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.748821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.748821 (E_RNA) where: Base-Base interactions energy: -83.726 where: short stacking energy: -42.814 Base-Backbone interact. energy: 0.757 local terms energy: -71.779808 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -8.126 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: 414 Temperature: 1.250000 Total energy: -99.612892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.612892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.612892 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -39.112 Base-Backbone interact. energy: -0.120 local terms energy: -60.380827 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -90.111019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.111019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.111019 (E_RNA) where: Base-Base interactions energy: -34.700 where: short stacking energy: -21.864 Base-Backbone interact. energy: -0.936 local terms energy: -54.475191 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -85.690482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.690482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.690482 (E_RNA) where: Base-Base interactions energy: -29.052 where: short stacking energy: -27.200 Base-Backbone interact. energy: -0.600 local terms energy: -56.038191 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -249.578207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.578207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.578207 (E_RNA) where: Base-Base interactions energy: -169.045 where: short stacking energy: -66.463 Base-Backbone interact. energy: -0.973 local terms energy: -79.560385 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -232.856007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.856007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.856007 (E_RNA) where: Base-Base interactions energy: -160.461 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.081 local terms energy: -72.313656 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -213.492021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.492021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.492021 (E_RNA) where: Base-Base interactions energy: -127.195 where: short stacking energy: -61.285 Base-Backbone interact. energy: -0.655 local terms energy: -85.642141 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -226.358271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358271 (E_RNA) where: Base-Base interactions energy: -144.474 where: short stacking energy: -62.336 Base-Backbone interact. energy: -0.645 local terms energy: -81.239147 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -223.674922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.674922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.674922 (E_RNA) where: Base-Base interactions energy: -145.677 where: short stacking energy: -59.942 Base-Backbone interact. energy: 0.185 local terms energy: -78.183174 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -151.315977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.315977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.315977 (E_RNA) where: Base-Base interactions energy: -88.151 where: short stacking energy: -37.507 Base-Backbone interact. energy: 1.800 local terms energy: -64.965450 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -163.866770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.866770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.866770 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -52.855 Base-Backbone interact. energy: -0.211 local terms energy: -75.948657 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -94.819048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.819048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.819048 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -33.495 Base-Backbone interact. energy: 0.713 local terms energy: -60.861361 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -92.806245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.806245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.806245 (E_RNA) where: Base-Base interactions energy: -35.691 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.052 local terms energy: -57.063244 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -3.261 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -86.520275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.520275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.520275 (E_RNA) where: Base-Base interactions energy: -26.186 where: short stacking energy: -25.765 Base-Backbone interact. energy: -0.109 local terms energy: -60.225515 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -252.151286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.151286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.151286 (E_RNA) where: Base-Base interactions energy: -170.294 where: short stacking energy: -62.739 Base-Backbone interact. energy: -0.536 local terms energy: -81.321928 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -243.813746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.813746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.813746 (E_RNA) where: Base-Base interactions energy: -166.672 where: short stacking energy: -66.880 Base-Backbone interact. energy: -0.292 local terms energy: -76.849755 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -17.841 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: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -225.663794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.663794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.663794 (E_RNA) where: Base-Base interactions energy: -140.591 where: short stacking energy: -55.535 Base-Backbone interact. energy: -0.021 local terms energy: -85.051738 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -19.986 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -198.412867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.412867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.412867 (E_RNA) where: Base-Base interactions energy: -116.354 where: short stacking energy: -51.663 Base-Backbone interact. energy: -0.230 local terms energy: -81.828496 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -16.244 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -220.755666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.755666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.755666 (E_RNA) where: Base-Base interactions energy: -141.515 where: short stacking energy: -51.383 Base-Backbone interact. energy: -0.167 local terms energy: -79.073399 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -161.955007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.955007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.955007 (E_RNA) where: Base-Base interactions energy: -95.541 where: short stacking energy: -39.532 Base-Backbone interact. energy: 0.067 local terms energy: -66.481067 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -183.106312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.106312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.106312 (E_RNA) where: Base-Base interactions energy: -110.992 where: short stacking energy: -48.063 Base-Backbone interact. energy: -0.016 local terms energy: -72.098423 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -87.908695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.908695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.908695 (E_RNA) where: Base-Base interactions energy: -30.945 where: short stacking energy: -31.345 Base-Backbone interact. energy: -0.695 local terms energy: -56.269404 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -11.873 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -81.216755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.216755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.216755 (E_RNA) where: Base-Base interactions energy: -18.461 where: short stacking energy: -10.148 Base-Backbone interact. energy: 0.841 local terms energy: -63.596749 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -87.045860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.045860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.045860 (E_RNA) where: Base-Base interactions energy: -40.432 where: short stacking energy: -17.776 Base-Backbone interact. energy: 0.128 local terms energy: -46.742249 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: 8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -236.299830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.299830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.299830 (E_RNA) where: Base-Base interactions energy: -165.836 where: short stacking energy: -65.579 Base-Backbone interact. energy: -0.023 local terms energy: -70.440529 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -16.328 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -239.158100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.158100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.158100 (E_RNA) where: Base-Base interactions energy: -153.763 where: short stacking energy: -61.830 Base-Backbone interact. energy: -2.252 local terms energy: -83.142393 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -243.864372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.864372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.864372 (E_RNA) where: Base-Base interactions energy: -168.698 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.305 local terms energy: -74.861188 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -17.298 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -228.561064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.561064 (E_RNA) where: Base-Base interactions energy: -158.805 where: short stacking energy: -66.019 Base-Backbone interact. energy: 0.230 local terms energy: -69.986069 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -196.144982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.144982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.144982 (E_RNA) where: Base-Base interactions energy: -124.643 where: short stacking energy: -58.959 Base-Backbone interact. energy: -0.251 local terms energy: -71.250895 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -180.631044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.631044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.631044 (E_RNA) where: Base-Base interactions energy: -96.892 where: short stacking energy: -53.739 Base-Backbone interact. energy: -0.177 local terms energy: -83.561771 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -16.764 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: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -155.363162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.363162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.363162 (E_RNA) where: Base-Base interactions energy: -83.967 where: short stacking energy: -34.978 Base-Backbone interact. energy: -0.606 local terms energy: -70.790198 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -9.254 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: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -90.492767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.492767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.492767 (E_RNA) where: Base-Base interactions energy: -35.547 where: short stacking energy: -32.322 Base-Backbone interact. energy: -0.129 local terms energy: -54.817338 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -84.957420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.957420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.957420 (E_RNA) where: Base-Base interactions energy: -31.529 where: short stacking energy: -29.153 Base-Backbone interact. energy: -1.468 local terms energy: -51.959830 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -83.623550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.623550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.623550 (E_RNA) where: Base-Base interactions energy: -23.151 where: short stacking energy: -23.151 Base-Backbone interact. energy: -1.202 local terms energy: -59.270658 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -234.374222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.374222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.374222 (E_RNA) where: Base-Base interactions energy: -152.198 where: short stacking energy: -63.667 Base-Backbone interact. energy: -1.469 local terms energy: -80.707331 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -233.150755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.150755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.150755 (E_RNA) where: Base-Base interactions energy: -151.494 where: short stacking energy: -51.711 Base-Backbone interact. energy: -0.117 local terms energy: -81.539986 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -10.340 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -231.515923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.515923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.515923 (E_RNA) where: Base-Base interactions energy: -153.630 where: short stacking energy: -63.970 Base-Backbone interact. energy: -0.096 local terms energy: -77.790741 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -234.238647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.238647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.238647 (E_RNA) where: Base-Base interactions energy: -160.342 where: short stacking energy: -57.392 Base-Backbone interact. energy: -0.789 local terms energy: -73.107535 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -207.308187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.308187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.308187 (E_RNA) where: Base-Base interactions energy: -121.980 where: short stacking energy: -48.927 Base-Backbone interact. energy: -0.315 local terms energy: -85.013520 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -179.001976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.001976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.001976 (E_RNA) where: Base-Base interactions energy: -106.549 where: short stacking energy: -57.315 Base-Backbone interact. energy: -0.225 local terms energy: -72.228179 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -13.538 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -106.588953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.588953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.588953 (E_RNA) where: Base-Base interactions energy: -45.215 where: short stacking energy: -35.332 Base-Backbone interact. energy: -0.218 local terms energy: -61.155523 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -11.854 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: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -146.509044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.509044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.509044 (E_RNA) where: Base-Base interactions energy: -90.603 where: short stacking energy: -40.181 Base-Backbone interact. energy: 1.630 local terms energy: -57.536284 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -2.453 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -93.805540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.805540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.805540 (E_RNA) where: Base-Base interactions energy: -35.127 where: short stacking energy: -16.929 Base-Backbone interact. energy: -0.174 local terms energy: -58.504434 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -9.906 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -102.751930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.751930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.751930 (E_RNA) where: Base-Base interactions energy: -45.324 where: short stacking energy: -40.156 Base-Backbone interact. energy: -0.056 local terms energy: -57.371942 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -239.603068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.603068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.603068 (E_RNA) where: Base-Base interactions energy: -152.691 where: short stacking energy: -58.126 Base-Backbone interact. energy: -1.260 local terms energy: -85.652024 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -234.546223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.546223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.546223 (E_RNA) where: Base-Base interactions energy: -150.597 where: short stacking energy: -66.135 Base-Backbone interact. energy: -0.877 local terms energy: -83.072394 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -218.095829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.095829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.095829 (E_RNA) where: Base-Base interactions energy: -143.804 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.084 local terms energy: -74.207385 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -220.685167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.685167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.685167 (E_RNA) where: Base-Base interactions energy: -145.404 where: short stacking energy: -57.614 Base-Backbone interact. energy: 0.798 local terms energy: -76.079210 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -207.648187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.648187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.648187 (E_RNA) where: Base-Base interactions energy: -123.560 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.017 local terms energy: -84.072060 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -140.470255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.470255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.470255 (E_RNA) where: Base-Base interactions energy: -78.984 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.465 local terms energy: -61.022094 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -196.103664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.103664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.103664 (E_RNA) where: Base-Base interactions energy: -124.466 where: short stacking energy: -59.068 Base-Backbone interact. energy: -0.102 local terms energy: -71.534984 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -159.148085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.148085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.148085 (E_RNA) where: Base-Base interactions energy: -90.841 where: short stacking energy: -42.623 Base-Backbone interact. energy: 0.581 local terms energy: -68.888341 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -96.942631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.942631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.942631 (E_RNA) where: Base-Base interactions energy: -47.594 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.246 local terms energy: -49.103177 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -0.879 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -76.570049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.570049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.570049 (E_RNA) where: Base-Base interactions energy: -17.155 where: short stacking energy: -17.034 Base-Backbone interact. energy: -0.236 local terms energy: -59.178915 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -227.018447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.018447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.018447 (E_RNA) where: Base-Base interactions energy: -144.117 where: short stacking energy: -60.174 Base-Backbone interact. energy: -0.307 local terms energy: -82.594690 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -11.202 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: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -229.447613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.447613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.447613 (E_RNA) where: Base-Base interactions energy: -156.066 where: short stacking energy: -53.839 Base-Backbone interact. energy: 0.314 local terms energy: -73.694762 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -239.843780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.843780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.843780 (E_RNA) where: Base-Base interactions energy: -159.899 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.329 local terms energy: -79.615958 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -225.872437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.872437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.872437 (E_RNA) where: Base-Base interactions energy: -146.160 where: short stacking energy: -63.278 Base-Backbone interact. energy: 1.769 local terms energy: -81.481722 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -180.103910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.103910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.103910 (E_RNA) where: Base-Base interactions energy: -108.246 where: short stacking energy: -49.515 Base-Backbone interact. energy: -0.950 local terms energy: -70.907584 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -11.310 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -132.336951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.336951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.336951 (E_RNA) where: Base-Base interactions energy: -55.149 where: short stacking energy: -53.001 Base-Backbone interact. energy: 0.498 local terms energy: -77.686639 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -12.256 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -182.113736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.113736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.113736 (E_RNA) where: Base-Base interactions energy: -112.541 where: short stacking energy: -49.639 Base-Backbone interact. energy: -0.584 local terms energy: -68.988290 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -105.315241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.315241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.315241 (E_RNA) where: Base-Base interactions energy: -54.717 where: short stacking energy: -24.499 Base-Backbone interact. energy: 0.168 local terms energy: -50.766516 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: 5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -86.708624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.708624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.708624 (E_RNA) where: Base-Base interactions energy: -28.811 where: short stacking energy: -25.264 Base-Backbone interact. energy: -1.284 local terms energy: -56.613069 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -86.170959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.170959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.170959 (E_RNA) where: Base-Base interactions energy: -28.269 where: short stacking energy: -24.819 Base-Backbone interact. energy: 0.379 local terms energy: -58.280281 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -233.482214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.482214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.482214 (E_RNA) where: Base-Base interactions energy: -152.900 where: short stacking energy: -61.546 Base-Backbone interact. energy: -0.143 local terms energy: -80.438842 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -251.859653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.859653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.859653 (E_RNA) where: Base-Base interactions energy: -178.750 where: short stacking energy: -62.719 Base-Backbone interact. energy: 3.006 local terms energy: -76.115750 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -227.898648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.898648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.898648 (E_RNA) where: Base-Base interactions energy: -148.816 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.115 local terms energy: -78.967363 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -16.924 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -230.722395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.722395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.722395 (E_RNA) where: Base-Base interactions energy: -139.787 where: short stacking energy: -61.066 Base-Backbone interact. energy: -0.079 local terms energy: -90.855819 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -17.793 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -199.268053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.268053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.268053 (E_RNA) where: Base-Base interactions energy: -121.379 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.056 local terms energy: -77.833095 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -21.222 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -191.035416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.035416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.035416 (E_RNA) where: Base-Base interactions energy: -113.899 where: short stacking energy: -51.863 Base-Backbone interact. energy: -0.035 local terms energy: -77.100709 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -10.065 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -14.699 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -126.461930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.461930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.461930 (E_RNA) where: Base-Base interactions energy: -65.251 where: short stacking energy: -31.088 Base-Backbone interact. energy: -0.224 local terms energy: -60.986458 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -84.727063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.727063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.727063 (E_RNA) where: Base-Base interactions energy: -27.011 where: short stacking energy: -18.288 Base-Backbone interact. energy: -0.587 local terms energy: -57.128676 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -111.047726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.047726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.047726 (E_RNA) where: Base-Base interactions energy: -43.689 where: short stacking energy: -43.689 Base-Backbone interact. energy: -0.007 local terms energy: -67.351170 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -14.649 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -88.679494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.679494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.679494 (E_RNA) where: Base-Base interactions energy: -23.011 where: short stacking energy: -23.011 Base-Backbone interact. energy: 0.337 local terms energy: -66.005416 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -247.252084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.252084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.252084 (E_RNA) where: Base-Base interactions energy: -158.877 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.072 local terms energy: -88.303574 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -16.790 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -239.767641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.767641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.767641 (E_RNA) where: Base-Base interactions energy: -163.007 where: short stacking energy: -71.373 Base-Backbone interact. energy: 0.992 local terms energy: -77.752865 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -11.546 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: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -223.206771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.206771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.206771 (E_RNA) where: Base-Base interactions energy: -146.946 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.894 local terms energy: -75.366941 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -220.603596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.603596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.603596 (E_RNA) where: Base-Base interactions energy: -148.241 where: short stacking energy: -59.733 Base-Backbone interact. energy: -0.173 local terms energy: -72.188929 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -193.211757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.211757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.211757 (E_RNA) where: Base-Base interactions energy: -115.046 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.161 local terms energy: -78.005450 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -187.355933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.355933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.355933 (E_RNA) where: Base-Base interactions energy: -120.666 where: short stacking energy: -62.434 Base-Backbone interact. energy: -1.042 local terms energy: -65.647908 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -152.759614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.759614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.759614 (E_RNA) where: Base-Base interactions energy: -88.111 where: short stacking energy: -42.824 Base-Backbone interact. energy: -0.121 local terms energy: -64.528478 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -96.566519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.566519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.566519 (E_RNA) where: Base-Base interactions energy: -36.835 where: short stacking energy: -25.455 Base-Backbone interact. energy: -0.073 local terms energy: -59.658958 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -100.604057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.604057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.604057 (E_RNA) where: Base-Base interactions energy: -42.318 where: short stacking energy: -31.395 Base-Backbone interact. energy: 1.031 local terms energy: -59.316833 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -83.405912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.405912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.405912 (E_RNA) where: Base-Base interactions energy: -22.107 where: short stacking energy: -16.599 Base-Backbone interact. energy: -0.257 local terms energy: -61.042149 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: 0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -264.719610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.719610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.719610 (E_RNA) where: Base-Base interactions energy: -172.647 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.236 local terms energy: -91.836293 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -22.143 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: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -236.368041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.368041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.368041 (E_RNA) where: Base-Base interactions energy: -168.747 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.147 local terms energy: -67.473857 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -223.568760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.568760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.568760 (E_RNA) where: Base-Base interactions energy: -145.684 where: short stacking energy: -62.809 Base-Backbone interact. energy: 0.176 local terms energy: -78.060627 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -16.699 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -210.633350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.633350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.633350 (E_RNA) where: Base-Base interactions energy: -136.432 where: short stacking energy: -50.641 Base-Backbone interact. energy: -0.097 local terms energy: -74.104283 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -9.390 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -207.144803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.144803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.144803 (E_RNA) where: Base-Base interactions energy: -123.665 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.012 local terms energy: -83.467012 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -19.693 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -186.719062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.719062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.719062 (E_RNA) where: Base-Base interactions energy: -113.650 where: short stacking energy: -45.324 Base-Backbone interact. energy: -0.740 local terms energy: -72.329667 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -9.726 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: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -143.351773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.351773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.351773 (E_RNA) where: Base-Base interactions energy: -77.970 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.102 local terms energy: -65.280639 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -93.446614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.446614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.446614 (E_RNA) where: Base-Base interactions energy: -41.584 where: short stacking energy: -31.195 Base-Backbone interact. energy: -0.798 local terms energy: -51.064341 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -85.502575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.502575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.502575 (E_RNA) where: Base-Base interactions energy: -25.116 where: short stacking energy: -19.019 Base-Backbone interact. energy: -0.075 local terms energy: -60.312046 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -79.559193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.559193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.559193 (E_RNA) where: Base-Base interactions energy: -25.186 where: short stacking energy: -25.236 Base-Backbone interact. energy: 0.316 local terms energy: -54.689529 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -252.155894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.155894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.155894 (E_RNA) where: Base-Base interactions energy: -165.811 where: short stacking energy: -66.902 Base-Backbone interact. energy: -1.560 local terms energy: -84.784785 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -223.660729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.660729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.660729 (E_RNA) where: Base-Base interactions energy: -147.723 where: short stacking energy: -56.118 Base-Backbone interact. energy: -0.091 local terms energy: -75.846679 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -228.230713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.230713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.230713 (E_RNA) where: Base-Base interactions energy: -148.459 where: short stacking energy: -65.172 Base-Backbone interact. energy: 1.314 local terms energy: -81.085952 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -13.934 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -207.103588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.103588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.103588 (E_RNA) where: Base-Base interactions energy: -146.578 where: short stacking energy: -51.100 Base-Backbone interact. energy: -0.291 local terms energy: -60.235038 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -2.038 tors. eta vs tors. theta energy: -10.725 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: 424 Temperature: 1.100000 Total energy: -189.146751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.146751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.146751 (E_RNA) where: Base-Base interactions energy: -113.748 where: short stacking energy: -46.866 Base-Backbone interact. energy: 0.137 local terms energy: -75.536220 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -11.681 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -164.136562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.136562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.136562 (E_RNA) where: Base-Base interactions energy: -98.843 where: short stacking energy: -51.387 Base-Backbone interact. energy: 0.037 local terms energy: -65.330439 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -145.780636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.780636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.780636 (E_RNA) where: Base-Base interactions energy: -76.406 where: short stacking energy: -31.084 Base-Backbone interact. energy: -0.565 local terms energy: -68.809091 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -91.210756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.210756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.210756 (E_RNA) where: Base-Base interactions energy: -38.073 where: short stacking energy: -17.971 Base-Backbone interact. energy: -0.598 local terms energy: -52.539821 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -3.491 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -94.368074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.368074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.368074 (E_RNA) where: Base-Base interactions energy: -37.475 where: short stacking energy: -24.174 Base-Backbone interact. energy: -0.445 local terms energy: -56.447395 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: 1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -76.765634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.765634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.765634 (E_RNA) where: Base-Base interactions energy: -26.075 where: short stacking energy: -19.999 Base-Backbone interact. energy: -0.270 local terms energy: -50.420803 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -7.497 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -255.366704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.366704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.366704 (E_RNA) where: Base-Base interactions energy: -169.237 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.412 local terms energy: -85.717585 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -203.043779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.043779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.043779 (E_RNA) where: Base-Base interactions energy: -130.550 where: short stacking energy: -48.181 Base-Backbone interact. energy: -0.160 local terms energy: -72.333838 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -215.759783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.759783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.759783 (E_RNA) where: Base-Base interactions energy: -130.881 where: short stacking energy: -53.621 Base-Backbone interact. energy: -0.149 local terms energy: -84.730133 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -202.458152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.458152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.458152 (E_RNA) where: Base-Base interactions energy: -124.528 where: short stacking energy: -58.585 Base-Backbone interact. energy: -0.259 local terms energy: -77.670697 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -15.000 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -207.518452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.518452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.518452 (E_RNA) where: Base-Base interactions energy: -141.569 where: short stacking energy: -57.178 Base-Backbone interact. energy: -0.108 local terms energy: -65.841541 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -7.382 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: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -159.087480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.087480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.087480 (E_RNA) where: Base-Base interactions energy: -86.844 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.104 local terms energy: -72.140057 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -7.401 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -150.957549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.957549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.957549 (E_RNA) where: Base-Base interactions energy: -83.522 where: short stacking energy: -29.236 Base-Backbone interact. energy: -1.121 local terms energy: -66.314385 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -93.546272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.546272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.546272 (E_RNA) where: Base-Base interactions energy: -35.428 where: short stacking energy: -33.498 Base-Backbone interact. energy: -0.064 local terms energy: -58.054307 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -93.018585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.018585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.018585 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -26.931 Base-Backbone interact. energy: 0.172 local terms energy: -52.229230 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -78.344090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.344090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.344090 (E_RNA) where: Base-Base interactions energy: -26.615 where: short stacking energy: -22.867 Base-Backbone interact. energy: -0.121 local terms energy: -51.608109 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -7.537 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -254.497749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.497749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.497749 (E_RNA) where: Base-Base interactions energy: -177.489 where: short stacking energy: -68.700 Base-Backbone interact. energy: -0.490 local terms energy: -76.518815 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -211.066887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.066887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.066887 (E_RNA) where: Base-Base interactions energy: -136.038 where: short stacking energy: -51.549 Base-Backbone interact. energy: -0.682 local terms energy: -74.346174 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -14.139 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -238.162158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.162158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.162158 (E_RNA) where: Base-Base interactions energy: -149.676 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.354 local terms energy: -88.132395 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -195.801051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.801051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.801051 (E_RNA) where: Base-Base interactions energy: -112.293 where: short stacking energy: -57.748 Base-Backbone interact. energy: -0.293 local terms energy: -83.215233 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -221.781754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.781754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.781754 (E_RNA) where: Base-Base interactions energy: -143.888 where: short stacking energy: -55.836 Base-Backbone interact. energy: 0.558 local terms energy: -78.451736 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -160.030338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.030338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.030338 (E_RNA) where: Base-Base interactions energy: -86.669 where: short stacking energy: -42.427 Base-Backbone interact. energy: -0.421 local terms energy: -72.939846 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -146.630856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.630856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.630856 (E_RNA) where: Base-Base interactions energy: -78.370 where: short stacking energy: -40.539 Base-Backbone interact. energy: -0.178 local terms energy: -68.082158 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -96.265933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.265933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.265933 (E_RNA) where: Base-Base interactions energy: -39.394 where: short stacking energy: -21.288 Base-Backbone interact. energy: 1.356 local terms energy: -58.227961 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -83.529786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.529786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.529786 (E_RNA) where: Base-Base interactions energy: -29.667 where: short stacking energy: -26.871 Base-Backbone interact. energy: 0.224 local terms energy: -54.086731 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -86.298021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.298021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.298021 (E_RNA) where: Base-Base interactions energy: -27.887 where: short stacking energy: -23.071 Base-Backbone interact. energy: -0.883 local terms energy: -57.527910 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -255.485991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.485991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.485991 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.655 local terms energy: -88.157920 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -248.486237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.486237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.486237 (E_RNA) where: Base-Base interactions energy: -161.191 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.299 local terms energy: -86.996515 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -11.854 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -204.350859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.350859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.350859 (E_RNA) where: Base-Base interactions energy: -135.115 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.295 local terms energy: -68.940758 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -213.537986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.537986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.537986 (E_RNA) where: Base-Base interactions energy: -134.212 where: short stacking energy: -55.663 Base-Backbone interact. energy: -0.322 local terms energy: -79.003724 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -188.972823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.972823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.972823 (E_RNA) where: Base-Base interactions energy: -118.978 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.270 local terms energy: -69.724377 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -12.617 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -171.726494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.726494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.726494 (E_RNA) where: Base-Base interactions energy: -98.154 where: short stacking energy: -29.220 Base-Backbone interact. energy: 0.766 local terms energy: -74.338025 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -146.135369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.135369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.135369 (E_RNA) where: Base-Base interactions energy: -90.264 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.059 local terms energy: -55.812078 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -97.352502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.352502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.352502 (E_RNA) where: Base-Base interactions energy: -46.432 where: short stacking energy: -23.785 Base-Backbone interact. energy: 1.354 local terms energy: -52.275177 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: 7.441 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -90.133222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.133222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.133222 (E_RNA) where: Base-Base interactions energy: -26.600 where: short stacking energy: -18.914 Base-Backbone interact. energy: -0.184 local terms energy: -63.349818 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -85.791576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.791576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.791576 (E_RNA) where: Base-Base interactions energy: -30.593 where: short stacking energy: -21.472 Base-Backbone interact. energy: -0.092 local terms energy: -55.106084 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -245.963170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.963170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.963170 (E_RNA) where: Base-Base interactions energy: -158.872 where: short stacking energy: -61.567 Base-Backbone interact. energy: -0.612 local terms energy: -86.479177 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.923 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: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -243.515346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.515346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.515346 (E_RNA) where: Base-Base interactions energy: -159.948 where: short stacking energy: -57.326 Base-Backbone interact. energy: -0.403 local terms energy: -83.164037 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -13.871 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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -236.685166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.685166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.685166 (E_RNA) where: Base-Base interactions energy: -148.985 where: short stacking energy: -58.761 Base-Backbone interact. energy: -2.275 local terms energy: -85.425524 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -178.131839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.131839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.131839 (E_RNA) where: Base-Base interactions energy: -108.972 where: short stacking energy: -47.024 Base-Backbone interact. energy: -1.239 local terms energy: -67.920200 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -10.720 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -189.920571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.920571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.920571 (E_RNA) where: Base-Base interactions energy: -112.510 where: short stacking energy: -57.277 Base-Backbone interact. energy: -0.007 local terms energy: -77.403861 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -178.243042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.243042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.243042 (E_RNA) where: Base-Base interactions energy: -110.289 where: short stacking energy: -50.048 Base-Backbone interact. energy: -0.196 local terms energy: -67.758528 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -15.409 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -94.169271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.169271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.169271 (E_RNA) where: Base-Base interactions energy: -38.148 where: short stacking energy: -38.148 Base-Backbone interact. energy: -1.265 local terms energy: -54.756722 where: bonds (distance) C4'-P energy: -8.012 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -9.531 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -94.818664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.818664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.818664 (E_RNA) where: Base-Base interactions energy: -34.141 where: short stacking energy: -31.521 Base-Backbone interact. energy: -0.083 local terms energy: -60.594233 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -85.462884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.462884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.462884 (E_RNA) where: Base-Base interactions energy: -19.861 where: short stacking energy: -15.978 Base-Backbone interact. energy: -0.665 local terms energy: -64.936800 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -15.801 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -78.899557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.899557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.899557 (E_RNA) where: Base-Base interactions energy: -26.959 where: short stacking energy: -17.486 Base-Backbone interact. energy: -0.199 local terms energy: -51.742015 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: 3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -242.917742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.917742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.917742 (E_RNA) where: Base-Base interactions energy: -162.528 where: short stacking energy: -68.153 Base-Backbone interact. energy: -0.044 local terms energy: -80.345775 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -248.928915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.928915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.928915 (E_RNA) where: Base-Base interactions energy: -167.158 where: short stacking energy: -65.041 Base-Backbone interact. energy: -0.211 local terms energy: -81.560093 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -221.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.902466 (E_RNA) where: Base-Base interactions energy: -147.216 where: short stacking energy: -67.472 Base-Backbone interact. energy: -0.038 local terms energy: -74.647995 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -189.683360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.683360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.683360 (E_RNA) where: Base-Base interactions energy: -116.954 where: short stacking energy: -53.750 Base-Backbone interact. energy: -0.043 local terms energy: -72.686270 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -15.022 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -189.909795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.909795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.909795 (E_RNA) where: Base-Base interactions energy: -117.659 where: short stacking energy: -43.513 Base-Backbone interact. energy: -0.092 local terms energy: -72.158730 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -159.642774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.642774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.642774 (E_RNA) where: Base-Base interactions energy: -100.896 where: short stacking energy: -49.747 Base-Backbone interact. energy: 0.831 local terms energy: -59.577538 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -116.489460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.489460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.489460 (E_RNA) where: Base-Base interactions energy: -56.884 where: short stacking energy: -40.757 Base-Backbone interact. energy: -0.286 local terms energy: -59.319059 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -102.559104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.559104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.559104 (E_RNA) where: Base-Base interactions energy: -44.368 where: short stacking energy: -27.135 Base-Backbone interact. energy: -0.110 local terms energy: -58.080984 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -84.679841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.679841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.679841 (E_RNA) where: Base-Base interactions energy: -20.853 where: short stacking energy: -20.780 Base-Backbone interact. energy: -0.016 local terms energy: -63.810578 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -90.425567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.425567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.425567 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -22.477 Base-Backbone interact. energy: 0.256 local terms energy: -66.565813 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -247.225093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.225093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.225093 (E_RNA) where: Base-Base interactions energy: -170.442 where: short stacking energy: -75.799 Base-Backbone interact. energy: 0.538 local terms energy: -77.320826 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -242.304615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.304615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.304615 (E_RNA) where: Base-Base interactions energy: -162.925 where: short stacking energy: -73.137 Base-Backbone interact. energy: -0.109 local terms energy: -79.271017 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -12.212 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: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -230.720647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.720647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.720647 (E_RNA) where: Base-Base interactions energy: -153.142 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.419 local terms energy: -77.159909 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -194.366274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.366274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.366274 (E_RNA) where: Base-Base interactions energy: -123.330 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.243 local terms energy: -70.793252 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -195.473729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.473729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.473729 (E_RNA) where: Base-Base interactions energy: -115.669 where: short stacking energy: -43.682 Base-Backbone interact. energy: -0.064 local terms energy: -79.741102 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -155.982254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.982254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.982254 (E_RNA) where: Base-Base interactions energy: -91.025 where: short stacking energy: -50.575 Base-Backbone interact. energy: -0.248 local terms energy: -64.709476 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -107.730361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.730361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.730361 (E_RNA) where: Base-Base interactions energy: -51.160 where: short stacking energy: -42.244 Base-Backbone interact. energy: -1.104 local terms energy: -55.466262 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -86.911510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.911510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.911510 (E_RNA) where: Base-Base interactions energy: -30.359 where: short stacking energy: -30.359 Base-Backbone interact. energy: -0.272 local terms energy: -56.280404 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -82.489501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.489501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.489501 (E_RNA) where: Base-Base interactions energy: -22.415 where: short stacking energy: -20.195 Base-Backbone interact. energy: -0.047 local terms energy: -60.027849 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -92.123268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.123268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.123268 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -23.029 Base-Backbone interact. energy: 0.780 local terms energy: -52.518799 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: 0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -238.490042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.490042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.490042 (E_RNA) where: Base-Base interactions energy: -160.491 where: short stacking energy: -67.755 Base-Backbone interact. energy: 0.304 local terms energy: -78.302925 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -14.143 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -241.301643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.301643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.301643 (E_RNA) where: Base-Base interactions energy: -159.734 where: short stacking energy: -61.482 Base-Backbone interact. energy: -1.450 local terms energy: -80.117438 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -245.832136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.832136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.832136 (E_RNA) where: Base-Base interactions energy: -165.444 where: short stacking energy: -66.921 Base-Backbone interact. energy: -0.113 local terms energy: -80.275412 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -216.040595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.040595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.040595 (E_RNA) where: Base-Base interactions energy: -127.407 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.010 local terms energy: -88.623652 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -178.115780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.115780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.115780 (E_RNA) where: Base-Base interactions energy: -108.349 where: short stacking energy: -56.380 Base-Backbone interact. energy: -0.285 local terms energy: -69.482454 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -159.939949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.939949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.939949 (E_RNA) where: Base-Base interactions energy: -87.196 where: short stacking energy: -53.046 Base-Backbone interact. energy: -0.028 local terms energy: -72.715923 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -95.403766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.403766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.403766 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -31.413 Base-Backbone interact. energy: -0.139 local terms energy: -52.729888 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -86.168622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.168622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.168622 (E_RNA) where: Base-Base interactions energy: -28.697 where: short stacking energy: -25.456 Base-Backbone interact. energy: 0.658 local terms energy: -58.129448 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -6.338 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: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -94.444034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444034 (E_RNA) where: Base-Base interactions energy: -41.863 where: short stacking energy: -13.900 Base-Backbone interact. energy: 0.713 local terms energy: -53.294508 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: 5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -86.062822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.062822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.062822 (E_RNA) where: Base-Base interactions energy: -35.274 where: short stacking energy: -29.122 Base-Backbone interact. energy: 0.866 local terms energy: -51.655435 where: bonds (distance) C4'-P energy: -9.584 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -11.221 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: 432 Temperature: 0.900000 Total energy: -247.217828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.217828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.217828 (E_RNA) where: Base-Base interactions energy: -159.630 where: short stacking energy: -62.739 Base-Backbone interact. energy: -0.123 local terms energy: -87.464774 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -233.021131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.021131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.021131 (E_RNA) where: Base-Base interactions energy: -149.967 where: short stacking energy: -68.614 Base-Backbone interact. energy: 0.711 local terms energy: -83.765918 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -17.286 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -251.712680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.712680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.712680 (E_RNA) where: Base-Base interactions energy: -176.167 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.270 local terms energy: -75.275268 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -207.519634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.519634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.519634 (E_RNA) where: Base-Base interactions energy: -128.304 where: short stacking energy: -64.772 Base-Backbone interact. energy: -0.118 local terms energy: -79.097127 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -174.414980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.414980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.414980 (E_RNA) where: Base-Base interactions energy: -100.454 where: short stacking energy: -51.320 Base-Backbone interact. energy: -0.246 local terms energy: -73.714198 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -14.362 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -154.234222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.234222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.234222 (E_RNA) where: Base-Base interactions energy: -84.543 where: short stacking energy: -44.861 Base-Backbone interact. energy: -0.015 local terms energy: -69.676018 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -99.157866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.157866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.157866 (E_RNA) where: Base-Base interactions energy: -44.334 where: short stacking energy: -44.334 Base-Backbone interact. energy: 0.187 local terms energy: -55.010886 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -89.358678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.358678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.358678 (E_RNA) where: Base-Base interactions energy: -30.036 where: short stacking energy: -27.438 Base-Backbone interact. energy: -0.529 local terms energy: -58.793504 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -95.818300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.818300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.818300 (E_RNA) where: Base-Base interactions energy: -27.532 where: short stacking energy: -27.532 Base-Backbone interact. energy: -0.298 local terms energy: -67.989167 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -91.645447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.645447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.645447 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -40.305 Base-Backbone interact. energy: -0.039 local terms energy: -51.124306 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -250.151223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.151223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.151223 (E_RNA) where: Base-Base interactions energy: -163.751 where: short stacking energy: -55.582 Base-Backbone interact. energy: -0.205 local terms energy: -86.195402 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -248.365396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.365396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.365396 (E_RNA) where: Base-Base interactions energy: -168.325 where: short stacking energy: -64.759 Base-Backbone interact. energy: -0.278 local terms energy: -79.762506 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -224.934156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.934156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.934156 (E_RNA) where: Base-Base interactions energy: -150.737 where: short stacking energy: -61.652 Base-Backbone interact. energy: -0.162 local terms energy: -74.035566 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -7.778 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: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -217.101236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.101236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.101236 (E_RNA) where: Base-Base interactions energy: -133.909 where: short stacking energy: -64.588 Base-Backbone interact. energy: -0.383 local terms energy: -82.809133 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -179.342902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.342902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.342902 (E_RNA) where: Base-Base interactions energy: -106.565 where: short stacking energy: -60.926 Base-Backbone interact. energy: 1.343 local terms energy: -74.121148 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -14.212 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -163.938922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.938922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.938922 (E_RNA) where: Base-Base interactions energy: -89.570 where: short stacking energy: -38.315 Base-Backbone interact. energy: -0.134 local terms energy: -74.235236 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -97.831817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.831817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.831817 (E_RNA) where: Base-Base interactions energy: -39.198 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.346 local terms energy: -58.288298 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -3.715 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -102.658488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.658488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.658488 (E_RNA) where: Base-Base interactions energy: -28.330 where: short stacking energy: -28.330 Base-Backbone interact. energy: -1.241 local terms energy: -73.086750 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -98.828270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.828270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.828270 (E_RNA) where: Base-Base interactions energy: -46.072 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.305 local terms energy: -52.451372 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: 2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -80.969772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.969772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.969772 (E_RNA) where: Base-Base interactions energy: -29.470 where: short stacking energy: -15.243 Base-Backbone interact. energy: -0.174 local terms energy: -51.325264 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -254.444903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.444903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.444903 (E_RNA) where: Base-Base interactions energy: -172.046 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.255 local terms energy: -82.143861 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -18.623 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -242.945897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.945897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.945897 (E_RNA) where: Base-Base interactions energy: -154.253 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.904 local terms energy: -87.789171 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -217.454173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.454173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.454173 (E_RNA) where: Base-Base interactions energy: -136.094 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.118 local terms energy: -81.242155 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.536 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: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -222.802094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.802094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.802094 (E_RNA) where: Base-Base interactions energy: -150.874 where: short stacking energy: -61.903 Base-Backbone interact. energy: -0.843 local terms energy: -71.085533 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -11.001 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -183.135061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.135061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.135061 (E_RNA) where: Base-Base interactions energy: -100.108 where: short stacking energy: -54.112 Base-Backbone interact. energy: -0.464 local terms energy: -82.562879 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -158.967466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.967466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.967466 (E_RNA) where: Base-Base interactions energy: -84.858 where: short stacking energy: -49.367 Base-Backbone interact. energy: -0.281 local terms energy: -73.828530 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -10.387 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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -117.043768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.043768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.043768 (E_RNA) where: Base-Base interactions energy: -44.573 where: short stacking energy: -43.267 Base-Backbone interact. energy: -0.395 local terms energy: -72.075645 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -11.602 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: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -91.362695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.362695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.362695 (E_RNA) where: Base-Base interactions energy: -33.281 where: short stacking energy: -30.508 Base-Backbone interact. energy: -0.485 local terms energy: -57.596391 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -92.891877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.891877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.891877 (E_RNA) where: Base-Base interactions energy: -38.521 where: short stacking energy: -22.018 Base-Backbone interact. energy: -0.172 local terms energy: -54.197947 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -89.014673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.014673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.014673 (E_RNA) where: Base-Base interactions energy: -33.902 where: short stacking energy: -23.269 Base-Backbone interact. energy: -1.730 local terms energy: -53.382258 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -6.128 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -266.376857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.376857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.376857 (E_RNA) where: Base-Base interactions energy: -176.253 where: short stacking energy: -65.666 Base-Backbone interact. energy: 0.200 local terms energy: -90.324512 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -232.754761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.754761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.754761 (E_RNA) where: Base-Base interactions energy: -141.798 where: short stacking energy: -68.098 Base-Backbone interact. energy: -0.137 local terms energy: -90.819484 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -21.192 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -228.758096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.758096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.758096 (E_RNA) where: Base-Base interactions energy: -145.589 where: short stacking energy: -67.333 Base-Backbone interact. energy: 1.722 local terms energy: -84.890354 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -18.306 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: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -229.424793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.424793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.424793 (E_RNA) where: Base-Base interactions energy: -145.387 where: short stacking energy: -61.982 Base-Backbone interact. energy: -0.416 local terms energy: -83.622039 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -202.688895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.688895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.688895 (E_RNA) where: Base-Base interactions energy: -122.540 where: short stacking energy: -60.207 Base-Backbone interact. energy: -1.339 local terms energy: -78.809990 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -19.288 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -158.630646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.630646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.630646 (E_RNA) where: Base-Base interactions energy: -90.996 where: short stacking energy: -34.055 Base-Backbone interact. energy: 0.206 local terms energy: -67.841042 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -107.350947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.350947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.350947 (E_RNA) where: Base-Base interactions energy: -43.797 where: short stacking energy: -43.797 Base-Backbone interact. energy: -0.016 local terms energy: -63.538216 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -100.067605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.067605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.067605 (E_RNA) where: Base-Base interactions energy: -47.172 where: short stacking energy: -34.952 Base-Backbone interact. energy: 3.033 local terms energy: -55.928521 where: bonds (distance) C4'-P energy: -6.534 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -90.711407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.711407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.711407 (E_RNA) where: Base-Base interactions energy: -31.069 where: short stacking energy: -16.051 Base-Backbone interact. energy: 3.057 local terms energy: -62.699661 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -83.661112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.661112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.661112 (E_RNA) where: Base-Base interactions energy: -32.928 where: short stacking energy: -26.632 Base-Backbone interact. energy: -0.315 local terms energy: -50.418313 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -237.963944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.963944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.963944 (E_RNA) where: Base-Base interactions energy: -151.051 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.028 local terms energy: -86.885435 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -23.227 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -241.671003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.671003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.671003 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -68.997 Base-Backbone interact. energy: 2.785 local terms energy: -79.262308 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -18.346 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: 436 Temperature: 1.000000 Total energy: -222.872578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.872578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.872578 (E_RNA) where: Base-Base interactions energy: -140.662 where: short stacking energy: -56.364 Base-Backbone interact. energy: 0.939 local terms energy: -83.149289 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -228.195386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.195386 (E_RNA) where: Base-Base interactions energy: -148.111 where: short stacking energy: -59.325 Base-Backbone interact. energy: -0.954 local terms energy: -79.130567 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -17.357 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -185.389993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.389993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.389993 (E_RNA) where: Base-Base interactions energy: -117.043 where: short stacking energy: -46.765 Base-Backbone interact. energy: -0.027 local terms energy: -68.320124 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -13.696 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: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -164.628436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.628436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.628436 (E_RNA) where: Base-Base interactions energy: -90.128 where: short stacking energy: -42.919 Base-Backbone interact. energy: -0.115 local terms energy: -74.385361 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -98.140132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.140132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.140132 (E_RNA) where: Base-Base interactions energy: -35.718 where: short stacking energy: -33.840 Base-Backbone interact. energy: -0.179 local terms energy: -62.243507 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -98.776836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.776836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.776836 (E_RNA) where: Base-Base interactions energy: -51.695 where: short stacking energy: -18.877 Base-Backbone interact. energy: -0.195 local terms energy: -46.887751 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -5.177 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -88.454479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.454479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.454479 (E_RNA) where: Base-Base interactions energy: -45.685 where: short stacking energy: -28.906 Base-Backbone interact. energy: -0.325 local terms energy: -42.444450 where: bonds (distance) C4'-P energy: -8.847 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -12.318 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -77.869502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.869502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.869502 (E_RNA) where: Base-Base interactions energy: -24.144 where: short stacking energy: -19.924 Base-Backbone interact. energy: -0.142 local terms energy: -53.584202 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -230.055192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.055192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.055192 (E_RNA) where: Base-Base interactions energy: -148.922 where: short stacking energy: -63.000 Base-Backbone interact. energy: -0.020 local terms energy: -81.113893 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -255.162388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.162388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.162388 (E_RNA) where: Base-Base interactions energy: -176.243 where: short stacking energy: -69.437 Base-Backbone interact. energy: -0.099 local terms energy: -78.821179 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -229.121850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.121850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.121850 (E_RNA) where: Base-Base interactions energy: -159.255 where: short stacking energy: -58.181 Base-Backbone interact. energy: -0.197 local terms energy: -69.670581 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -243.054701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.054701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.054701 (E_RNA) where: Base-Base interactions energy: -165.607 where: short stacking energy: -63.172 Base-Backbone interact. energy: -0.334 local terms energy: -77.113470 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -14.725 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -170.977998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.977998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.977998 (E_RNA) where: Base-Base interactions energy: -98.969 where: short stacking energy: -48.221 Base-Backbone interact. energy: -0.814 local terms energy: -71.195254 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -9.456 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -13.538 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -163.167321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.167321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.167321 (E_RNA) where: Base-Base interactions energy: -91.694 where: short stacking energy: -42.075 Base-Backbone interact. energy: -0.427 local terms energy: -71.045914 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -102.075637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075637 (E_RNA) where: Base-Base interactions energy: -29.494 where: short stacking energy: -29.294 Base-Backbone interact. energy: -0.633 local terms energy: -71.949207 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.943 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: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -83.406534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.406534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.406534 (E_RNA) where: Base-Base interactions energy: -28.504 where: short stacking energy: -23.523 Base-Backbone interact. energy: 0.704 local terms energy: -55.605596 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -10.715 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -84.011368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.011368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.011368 (E_RNA) where: Base-Base interactions energy: -30.297 where: short stacking energy: -14.211 Base-Backbone interact. energy: -0.189 local terms energy: -53.525188 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -76.087923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.087923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.087923 (E_RNA) where: Base-Base interactions energy: -28.640 where: short stacking energy: -28.640 Base-Backbone interact. energy: 0.847 local terms energy: -48.295358 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -249.104715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.104715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.104715 (E_RNA) where: Base-Base interactions energy: -160.586 where: short stacking energy: -65.246 Base-Backbone interact. energy: -1.710 local terms energy: -86.809184 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -224.226086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.226086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.226086 (E_RNA) where: Base-Base interactions energy: -147.088 where: short stacking energy: -67.297 Base-Backbone interact. energy: -0.272 local terms energy: -76.866309 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -240.804880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.804880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.804880 (E_RNA) where: Base-Base interactions energy: -157.146 where: short stacking energy: -66.529 Base-Backbone interact. energy: -0.062 local terms energy: -83.597234 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -223.450094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.450094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.450094 (E_RNA) where: Base-Base interactions energy: -143.025 where: short stacking energy: -58.359 Base-Backbone interact. energy: -0.111 local terms energy: -80.314591 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -171.137157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.137157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.137157 (E_RNA) where: Base-Base interactions energy: -98.166 where: short stacking energy: -57.005 Base-Backbone interact. energy: 1.282 local terms energy: -74.253231 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -165.908618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.908618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.908618 (E_RNA) where: Base-Base interactions energy: -105.380 where: short stacking energy: -49.130 Base-Backbone interact. energy: 1.456 local terms energy: -61.984989 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -105.560626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.560626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.560626 (E_RNA) where: Base-Base interactions energy: -36.952 where: short stacking energy: -36.635 Base-Backbone interact. energy: -0.519 local terms energy: -68.089081 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -102.072366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.072366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.072366 (E_RNA) where: Base-Base interactions energy: -45.994 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.224 local terms energy: -55.854251 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -87.676915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.676915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.676915 (E_RNA) where: Base-Base interactions energy: -31.796 where: short stacking energy: -27.425 Base-Backbone interact. energy: -0.638 local terms energy: -55.243106 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -2.327 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -84.008338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.008338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.008338 (E_RNA) where: Base-Base interactions energy: -28.310 where: short stacking energy: -26.584 Base-Backbone interact. energy: -1.834 local terms energy: -53.864774 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -247.034020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.034020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.034020 (E_RNA) where: Base-Base interactions energy: -160.782 where: short stacking energy: -62.393 Base-Backbone interact. energy: -0.892 local terms energy: -85.359587 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -250.192000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.192000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.192000 (E_RNA) where: Base-Base interactions energy: -169.435 where: short stacking energy: -69.990 Base-Backbone interact. energy: 0.221 local terms energy: -80.977224 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -20.760 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -213.820543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.820543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.820543 (E_RNA) where: Base-Base interactions energy: -138.088 where: short stacking energy: -54.468 Base-Backbone interact. energy: -0.175 local terms energy: -75.557155 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -216.375144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.375144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.375144 (E_RNA) where: Base-Base interactions energy: -143.247 where: short stacking energy: -61.509 Base-Backbone interact. energy: -1.191 local terms energy: -71.936779 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -193.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.938195 (E_RNA) where: Base-Base interactions energy: -114.847 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.057 local terms energy: -79.034237 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -177.168407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.168407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.168407 (E_RNA) where: Base-Base interactions energy: -97.584 where: short stacking energy: -46.110 Base-Backbone interact. energy: -0.243 local terms energy: -79.341148 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -12.410 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -105.751339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.751339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.751339 (E_RNA) where: Base-Base interactions energy: -46.065 where: short stacking energy: -31.861 Base-Backbone interact. energy: -0.861 local terms energy: -58.825330 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -89.704044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.704044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.704044 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.928 local terms energy: -55.658425 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -109.120326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.120326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.120326 (E_RNA) where: Base-Base interactions energy: -42.348 where: short stacking energy: -33.802 Base-Backbone interact. energy: -0.252 local terms energy: -66.520551 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -94.964191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.964191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.964191 (E_RNA) where: Base-Base interactions energy: -37.921 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.059 local terms energy: -56.983508 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -255.359742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.359742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.359742 (E_RNA) where: Base-Base interactions energy: -181.218 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.332 local terms energy: -73.810383 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -19.515 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -246.618005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.618005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.618005 (E_RNA) where: Base-Base interactions energy: -171.190 where: short stacking energy: -62.589 Base-Backbone interact. energy: 0.118 local terms energy: -75.546524 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -235.438982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.438982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.438982 (E_RNA) where: Base-Base interactions energy: -155.843 where: short stacking energy: -70.695 Base-Backbone interact. energy: 0.219 local terms energy: -79.815012 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -200.988631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.988631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.988631 (E_RNA) where: Base-Base interactions energy: -125.265 where: short stacking energy: -58.751 Base-Backbone interact. energy: -0.337 local terms energy: -75.386695 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -172.801817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.801817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.801817 (E_RNA) where: Base-Base interactions energy: -102.452 where: short stacking energy: -46.820 Base-Backbone interact. energy: -1.000 local terms energy: -69.349884 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -5.740 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: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -159.909810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.909810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.909810 (E_RNA) where: Base-Base interactions energy: -90.678 where: short stacking energy: -48.030 Base-Backbone interact. energy: 0.048 local terms energy: -69.279803 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -98.566941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.566941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.566941 (E_RNA) where: Base-Base interactions energy: -38.424 where: short stacking energy: -37.216 Base-Backbone interact. energy: 1.242 local terms energy: -61.385137 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -5.077 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -89.097568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.097568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.097568 (E_RNA) where: Base-Base interactions energy: -34.274 where: short stacking energy: -30.837 Base-Backbone interact. energy: -0.220 local terms energy: -54.603865 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -0.692 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -85.868362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.868362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.868362 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -21.901 Base-Backbone interact. energy: -0.171 local terms energy: -47.219887 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -7.528 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -85.104775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.104775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.104775 (E_RNA) where: Base-Base interactions energy: -28.136 where: short stacking energy: -25.318 Base-Backbone interact. energy: -0.116 local terms energy: -56.852797 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -257.398248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.398248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.398248 (E_RNA) where: Base-Base interactions energy: -174.458 where: short stacking energy: -70.755 Base-Backbone interact. energy: -0.621 local terms energy: -82.319101 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -9.377 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -230.008582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.008582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.008582 (E_RNA) where: Base-Base interactions energy: -148.872 where: short stacking energy: -66.806 Base-Backbone interact. energy: 0.532 local terms energy: -81.669114 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -234.600957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.600957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.600957 (E_RNA) where: Base-Base interactions energy: -160.508 where: short stacking energy: -66.162 Base-Backbone interact. energy: 0.766 local terms energy: -74.859225 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -13.853 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: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -192.397535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.397535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.397535 (E_RNA) where: Base-Base interactions energy: -122.085 where: short stacking energy: -50.704 Base-Backbone interact. energy: -0.181 local terms energy: -70.131138 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -189.971701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.971701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.971701 (E_RNA) where: Base-Base interactions energy: -118.133 where: short stacking energy: -51.781 Base-Backbone interact. energy: 2.291 local terms energy: -74.130311 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -14.841 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: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -172.240989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.240989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.240989 (E_RNA) where: Base-Base interactions energy: -98.914 where: short stacking energy: -54.516 Base-Backbone interact. energy: -0.909 local terms energy: -72.417973 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -10.423 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -103.961869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.961869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.961869 (E_RNA) where: Base-Base interactions energy: -40.763 where: short stacking energy: -40.763 Base-Backbone interact. energy: -0.057 local terms energy: -63.142167 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -99.174834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.174834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.174834 (E_RNA) where: Base-Base interactions energy: -38.305 where: short stacking energy: -38.305 Base-Backbone interact. energy: -0.008 local terms energy: -60.862299 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -80.926119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.926119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.926119 (E_RNA) where: Base-Base interactions energy: -32.350 where: short stacking energy: -19.239 Base-Backbone interact. energy: -0.948 local terms energy: -47.628685 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: 2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -77.040193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.040193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.040193 (E_RNA) where: Base-Base interactions energy: -29.111 where: short stacking energy: -12.888 Base-Backbone interact. energy: -0.594 local terms energy: -47.335098 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: 4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -252.332488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.332488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332488 (E_RNA) where: Base-Base interactions energy: -168.705 where: short stacking energy: -70.811 Base-Backbone interact. energy: -1.542 local terms energy: -82.085424 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -14.275 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -232.814905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.814905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.814905 (E_RNA) where: Base-Base interactions energy: -161.344 where: short stacking energy: -58.871 Base-Backbone interact. energy: -0.252 local terms energy: -71.218074 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -203.227264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.227264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.227264 (E_RNA) where: Base-Base interactions energy: -128.360 where: short stacking energy: -65.442 Base-Backbone interact. energy: -0.035 local terms energy: -74.832611 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -228.621285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.621285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.621285 (E_RNA) where: Base-Base interactions energy: -155.044 where: short stacking energy: -56.449 Base-Backbone interact. energy: 0.175 local terms energy: -73.753021 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -11.832 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -202.755916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.755916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.755916 (E_RNA) where: Base-Base interactions energy: -130.137 where: short stacking energy: -51.169 Base-Backbone interact. energy: -0.274 local terms energy: -72.344517 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -198.318298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.318298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.318298 (E_RNA) where: Base-Base interactions energy: -124.810 where: short stacking energy: -52.005 Base-Backbone interact. energy: 0.119 local terms energy: -73.628088 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -14.628 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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -102.241322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.241322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.241322 (E_RNA) where: Base-Base interactions energy: -43.917 where: short stacking energy: -33.797 Base-Backbone interact. energy: -0.149 local terms energy: -58.174745 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -106.990648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.990648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.990648 (E_RNA) where: Base-Base interactions energy: -52.600 where: short stacking energy: -22.127 Base-Backbone interact. energy: 0.893 local terms energy: -55.283303 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -120.606924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.606924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.606924 (E_RNA) where: Base-Base interactions energy: -62.662 where: short stacking energy: -45.257 Base-Backbone interact. energy: -0.260 local terms energy: -57.685043 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -90.538960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.538960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.538960 (E_RNA) where: Base-Base interactions energy: -32.515 where: short stacking energy: -22.506 Base-Backbone interact. energy: -0.328 local terms energy: -57.696498 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -258.919482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.919482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.919482 (E_RNA) where: Base-Base interactions energy: -167.690 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.069 local terms energy: -91.159976 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -20.165 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -236.622658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.622658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.622658 (E_RNA) where: Base-Base interactions energy: -152.699 where: short stacking energy: -66.625 Base-Backbone interact. energy: 0.044 local terms energy: -83.967724 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -205.128074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.128074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.128074 (E_RNA) where: Base-Base interactions energy: -122.311 where: short stacking energy: -57.637 Base-Backbone interact. energy: -0.029 local terms energy: -82.787816 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -228.235548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.235548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.235548 (E_RNA) where: Base-Base interactions energy: -152.931 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.489 local terms energy: -74.815013 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -13.162 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: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -208.901444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.901444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.901444 (E_RNA) where: Base-Base interactions energy: -140.490 where: short stacking energy: -57.839 Base-Backbone interact. energy: 0.338 local terms energy: -68.749053 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -189.736592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.736592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.736592 (E_RNA) where: Base-Base interactions energy: -114.018 where: short stacking energy: -45.053 Base-Backbone interact. energy: -0.787 local terms energy: -74.931321 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -106.933765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.933765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.933765 (E_RNA) where: Base-Base interactions energy: -43.805 where: short stacking energy: -43.805 Base-Backbone interact. energy: -0.194 local terms energy: -62.935350 where: bonds (distance) C4'-P energy: -8.307 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -105.185937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.185937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.185937 (E_RNA) where: Base-Base interactions energy: -62.644 where: short stacking energy: -30.992 Base-Backbone interact. energy: 0.915 local terms energy: -43.457120 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -92.018921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.018921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.018921 (E_RNA) where: Base-Base interactions energy: -26.889 where: short stacking energy: -23.193 Base-Backbone interact. energy: -0.134 local terms energy: -64.996353 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -86.390975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.390975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.390975 (E_RNA) where: Base-Base interactions energy: -27.591 where: short stacking energy: -26.696 Base-Backbone interact. energy: -0.144 local terms energy: -58.655540 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: 4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -257.297637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.297637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.297637 (E_RNA) where: Base-Base interactions energy: -171.471 where: short stacking energy: -67.608 Base-Backbone interact. energy: -0.123 local terms energy: -85.703798 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -240.070652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.070652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.070652 (E_RNA) where: Base-Base interactions energy: -152.804 where: short stacking energy: -67.122 Base-Backbone interact. energy: -0.275 local terms energy: -86.992171 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -13.362 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: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -238.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.036535 (E_RNA) where: Base-Base interactions energy: -163.971 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.564 local terms energy: -73.502293 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -17.804 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -211.523312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.523312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.523312 (E_RNA) where: Base-Base interactions energy: -133.496 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.136 local terms energy: -77.890805 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -219.453139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.453139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.453139 (E_RNA) where: Base-Base interactions energy: -145.382 where: short stacking energy: -44.013 Base-Backbone interact. energy: -0.712 local terms energy: -73.359262 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -13.177 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -168.526168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.526168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.526168 (E_RNA) where: Base-Base interactions energy: -110.690 where: short stacking energy: -55.544 Base-Backbone interact. energy: -0.285 local terms energy: -57.551328 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -1.387 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: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -98.385966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.385966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.385966 (E_RNA) where: Base-Base interactions energy: -37.532 where: short stacking energy: -23.156 Base-Backbone interact. energy: -0.139 local terms energy: -60.714770 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -85.388829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.388829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.388829 (E_RNA) where: Base-Base interactions energy: -26.197 where: short stacking energy: -26.197 Base-Backbone interact. energy: -0.106 local terms energy: -59.085307 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -4.320 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -74.539596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.539596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.539596 (E_RNA) where: Base-Base interactions energy: -19.382 where: short stacking energy: -17.997 Base-Backbone interact. energy: -0.622 local terms energy: -54.535570 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -88.709966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.709966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.709966 (E_RNA) where: Base-Base interactions energy: -37.098 where: short stacking energy: -27.592 Base-Backbone interact. energy: -0.073 local terms energy: -51.538650 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -264.296502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.296502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.296502 (E_RNA) where: Base-Base interactions energy: -177.554 where: short stacking energy: -71.807 Base-Backbone interact. energy: -0.093 local terms energy: -86.650316 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -236.689422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.689422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.689422 (E_RNA) where: Base-Base interactions energy: -151.325 where: short stacking energy: -65.243 Base-Backbone interact. energy: -0.150 local terms energy: -85.214050 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -235.129017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.129017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.129017 (E_RNA) where: Base-Base interactions energy: -152.777 where: short stacking energy: -52.464 Base-Backbone interact. energy: -0.330 local terms energy: -82.022033 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -13.136 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: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -220.139295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.139295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.139295 (E_RNA) where: Base-Base interactions energy: -143.375 where: short stacking energy: -61.155 Base-Backbone interact. energy: -0.164 local terms energy: -76.600392 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -195.278673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.278673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.278673 (E_RNA) where: Base-Base interactions energy: -117.316 where: short stacking energy: -56.563 Base-Backbone interact. energy: -0.005 local terms energy: -77.957484 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -135.786517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.786517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.786517 (E_RNA) where: Base-Base interactions energy: -70.883 where: short stacking energy: -34.516 Base-Backbone interact. energy: -0.349 local terms energy: -64.555158 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -102.267126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.267126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.267126 (E_RNA) where: Base-Base interactions energy: -32.535 where: short stacking energy: -25.255 Base-Backbone interact. energy: -1.727 local terms energy: -68.005579 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -91.667118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.667118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.667118 (E_RNA) where: Base-Base interactions energy: -30.872 where: short stacking energy: -23.913 Base-Backbone interact. energy: -0.603 local terms energy: -60.191822 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.158 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: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -84.529189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.529189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.529189 (E_RNA) where: Base-Base interactions energy: -27.494 where: short stacking energy: -25.204 Base-Backbone interact. energy: 0.420 local terms energy: -57.454935 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -96.724780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.724780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.724780 (E_RNA) where: Base-Base interactions energy: -38.275 where: short stacking energy: -30.204 Base-Backbone interact. energy: -0.379 local terms energy: -58.070687 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -4.931 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -245.557778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.557778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.557778 (E_RNA) where: Base-Base interactions energy: -159.867 where: short stacking energy: -68.417 Base-Backbone interact. energy: -0.378 local terms energy: -85.312776 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -259.232110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.232110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.232110 (E_RNA) where: Base-Base interactions energy: -174.680 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.064 local terms energy: -84.488189 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -231.984404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.984404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.984404 (E_RNA) where: Base-Base interactions energy: -148.491 where: short stacking energy: -63.105 Base-Backbone interact. energy: -0.129 local terms energy: -83.364276 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -15.649 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: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -215.470883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.470883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.470883 (E_RNA) where: Base-Base interactions energy: -140.482 where: short stacking energy: -55.999 Base-Backbone interact. energy: 0.996 local terms energy: -75.985134 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -206.825967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.825967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.825967 (E_RNA) where: Base-Base interactions energy: -129.254 where: short stacking energy: -55.362 Base-Backbone interact. energy: -0.942 local terms energy: -76.630471 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -18.965 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -109.840917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.840917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.840917 (E_RNA) where: Base-Base interactions energy: -38.782 where: short stacking energy: -31.717 Base-Backbone interact. energy: -1.328 local terms energy: -69.731628 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -95.330948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.330948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.330948 (E_RNA) where: Base-Base interactions energy: -37.230 where: short stacking energy: -32.076 Base-Backbone interact. energy: -0.578 local terms energy: -57.523535 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -87.123625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.123625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.123625 (E_RNA) where: Base-Base interactions energy: -34.711 where: short stacking energy: -27.040 Base-Backbone interact. energy: -0.115 local terms energy: -52.298228 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -82.704394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.704394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.704394 (E_RNA) where: Base-Base interactions energy: -24.418 where: short stacking energy: -15.200 Base-Backbone interact. energy: 0.764 local terms energy: -59.050097 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -93.659239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.659239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.659239 (E_RNA) where: Base-Base interactions energy: -35.603 where: short stacking energy: -14.848 Base-Backbone interact. energy: -0.205 local terms energy: -57.851512 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: 2.364 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -257.758032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.758032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.758032 (E_RNA) where: Base-Base interactions energy: -175.652 where: short stacking energy: -63.633 Base-Backbone interact. energy: -0.137 local terms energy: -81.968536 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -241.532469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.532469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.532469 (E_RNA) where: Base-Base interactions energy: -159.920 where: short stacking energy: -59.530 Base-Backbone interact. energy: 0.620 local terms energy: -82.232643 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -233.321829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.321829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.321829 (E_RNA) where: Base-Base interactions energy: -155.837 where: short stacking energy: -58.810 Base-Backbone interact. energy: -0.827 local terms energy: -76.658207 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -220.004236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.004236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.004236 (E_RNA) where: Base-Base interactions energy: -145.984 where: short stacking energy: -54.266 Base-Backbone interact. energy: -0.054 local terms energy: -73.965431 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -201.278576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.278576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.278576 (E_RNA) where: Base-Base interactions energy: -113.987 where: short stacking energy: -59.331 Base-Backbone interact. energy: -0.385 local terms energy: -86.905923 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -16.291 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: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -110.539320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.539320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.539320 (E_RNA) where: Base-Base interactions energy: -57.389 where: short stacking energy: -33.343 Base-Backbone interact. energy: -0.164 local terms energy: -52.986928 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -118.203550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.203550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.203550 (E_RNA) where: Base-Base interactions energy: -49.033 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.194 local terms energy: -68.976444 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -14.100 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -102.040955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.040955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.040955 (E_RNA) where: Base-Base interactions energy: -50.047 where: short stacking energy: -26.517 Base-Backbone interact. energy: 2.697 local terms energy: -54.690335 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -96.118386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.118386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.118386 (E_RNA) where: Base-Base interactions energy: -36.458 where: short stacking energy: -19.617 Base-Backbone interact. energy: -0.104 local terms energy: -59.556051 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -79.837306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.837306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.837306 (E_RNA) where: Base-Base interactions energy: -29.006 where: short stacking energy: -20.362 Base-Backbone interact. energy: -0.618 local terms energy: -50.213467 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -260.759480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.759480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.759480 (E_RNA) where: Base-Base interactions energy: -175.633 where: short stacking energy: -66.853 Base-Backbone interact. energy: -0.106 local terms energy: -85.020251 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -242.935947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.935947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.935947 (E_RNA) where: Base-Base interactions energy: -164.115 where: short stacking energy: -56.053 Base-Backbone interact. energy: -0.289 local terms energy: -78.531832 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -246.504687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.504687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.504687 (E_RNA) where: Base-Base interactions energy: -157.429 where: short stacking energy: -71.643 Base-Backbone interact. energy: -0.177 local terms energy: -88.898364 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -210.329299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.329299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.329299 (E_RNA) where: Base-Base interactions energy: -138.824 where: short stacking energy: -47.728 Base-Backbone interact. energy: -0.204 local terms energy: -71.300560 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -7.280 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -119.682492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.682492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.682492 (E_RNA) where: Base-Base interactions energy: -46.346 where: short stacking energy: -39.024 Base-Backbone interact. energy: -0.110 local terms energy: -73.226360 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -180.719137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.719137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.719137 (E_RNA) where: Base-Base interactions energy: -103.354 where: short stacking energy: -49.575 Base-Backbone interact. energy: 1.362 local terms energy: -78.726269 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -96.528375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.528375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.528375 (E_RNA) where: Base-Base interactions energy: -37.791 where: short stacking energy: -33.309 Base-Backbone interact. energy: 0.093 local terms energy: -58.829868 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -4.558 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: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -93.062681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.062681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.062681 (E_RNA) where: Base-Base interactions energy: -33.883 where: short stacking energy: -32.135 Base-Backbone interact. energy: -0.178 local terms energy: -59.001276 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -88.314046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.314046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.314046 (E_RNA) where: Base-Base interactions energy: -40.623 where: short stacking energy: -16.950 Base-Backbone interact. energy: -0.097 local terms energy: -47.594247 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -1.815 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -75.921971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.921971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.921971 (E_RNA) where: Base-Base interactions energy: -20.957 where: short stacking energy: -15.469 Base-Backbone interact. energy: -0.902 local terms energy: -54.062766 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -1.746 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -256.499924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.499924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.499924 (E_RNA) where: Base-Base interactions energy: -168.941 where: short stacking energy: -64.279 Base-Backbone interact. energy: -0.421 local terms energy: -87.138285 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -241.022778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.022778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.022778 (E_RNA) where: Base-Base interactions energy: -164.518 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.119 local terms energy: -76.385444 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -238.151206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.151206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.151206 (E_RNA) where: Base-Base interactions energy: -163.162 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.314 local terms energy: -74.675823 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -218.357354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.357354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.357354 (E_RNA) where: Base-Base interactions energy: -149.282 where: short stacking energy: -57.145 Base-Backbone interact. energy: -0.150 local terms energy: -68.925914 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -3.059 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -116.777488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.777488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.777488 (E_RNA) where: Base-Base interactions energy: -51.972 where: short stacking energy: -38.545 Base-Backbone interact. energy: -1.092 local terms energy: -63.713496 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -102.100397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.100397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.100397 (E_RNA) where: Base-Base interactions energy: -36.961 where: short stacking energy: -22.254 Base-Backbone interact. energy: -0.147 local terms energy: -64.992280 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: 1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -171.743987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.743987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.743987 (E_RNA) where: Base-Base interactions energy: -103.363 where: short stacking energy: -44.650 Base-Backbone interact. energy: 0.224 local terms energy: -68.605781 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -7.908 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -100.254854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.254854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.254854 (E_RNA) where: Base-Base interactions energy: -34.964 where: short stacking energy: -33.152 Base-Backbone interact. energy: -0.266 local terms energy: -65.025353 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -10.741 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -88.392341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.392341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.392341 (E_RNA) where: Base-Base interactions energy: -42.031 where: short stacking energy: -28.796 Base-Backbone interact. energy: -0.086 local terms energy: -46.275391 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: 0.475 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -80.793598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.793598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.793598 (E_RNA) where: Base-Base interactions energy: -31.092 where: short stacking energy: -29.523 Base-Backbone interact. energy: -0.245 local terms energy: -49.456585 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -259.399144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.399144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.399144 (E_RNA) where: Base-Base interactions energy: -164.637 where: short stacking energy: -66.780 Base-Backbone interact. energy: -0.304 local terms energy: -94.457496 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -21.042 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -231.061337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.061337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.061337 (E_RNA) where: Base-Base interactions energy: -153.553 where: short stacking energy: -71.022 Base-Backbone interact. energy: -0.229 local terms energy: -77.279250 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -245.979657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.979657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.979657 (E_RNA) where: Base-Base interactions energy: -164.615 where: short stacking energy: -66.323 Base-Backbone interact. energy: -1.379 local terms energy: -79.985534 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -18.474 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -224.336806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.336806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.336806 (E_RNA) where: Base-Base interactions energy: -151.225 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.256 local terms energy: -72.855759 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -19.878 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -117.790411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.790411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.790411 (E_RNA) where: Base-Base interactions energy: -56.973 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.100 local terms energy: -60.716674 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -103.163406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.163406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.163406 (E_RNA) where: Base-Base interactions energy: -45.520 where: short stacking energy: -24.665 Base-Backbone interact. energy: -0.306 local terms energy: -57.337869 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: 0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -150.942486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.942486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.942486 (E_RNA) where: Base-Base interactions energy: -87.866 where: short stacking energy: -51.183 Base-Backbone interact. energy: -0.327 local terms energy: -62.749021 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -9.544 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -96.459503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.459503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.459503 (E_RNA) where: Base-Base interactions energy: -32.958 where: short stacking energy: -29.187 Base-Backbone interact. energy: -0.957 local terms energy: -62.545349 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -85.011067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.011067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.011067 (E_RNA) where: Base-Base interactions energy: -28.982 where: short stacking energy: -19.873 Base-Backbone interact. energy: -0.308 local terms energy: -55.720735 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: 2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -82.015072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.015072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.015072 (E_RNA) where: Base-Base interactions energy: -29.888 where: short stacking energy: -25.197 Base-Backbone interact. energy: -0.368 local terms energy: -51.758447 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -257.141822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.141822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.141822 (E_RNA) where: Base-Base interactions energy: -172.192 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.301 local terms energy: -84.648906 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -18.774 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: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -244.921826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.921826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.921826 (E_RNA) where: Base-Base interactions energy: -154.919 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.165 local terms energy: -89.837596 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -229.850542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.850542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.850542 (E_RNA) where: Base-Base interactions energy: -137.241 where: short stacking energy: -56.687 Base-Backbone interact. energy: -1.207 local terms energy: -91.402341 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -225.953298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.953298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.953298 (E_RNA) where: Base-Base interactions energy: -151.354 where: short stacking energy: -53.473 Base-Backbone interact. energy: -0.773 local terms energy: -73.826194 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -174.897315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.897315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.897315 (E_RNA) where: Base-Base interactions energy: -110.933 where: short stacking energy: -47.321 Base-Backbone interact. energy: -0.777 local terms energy: -63.187137 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -142.789191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.789191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.789191 (E_RNA) where: Base-Base interactions energy: -84.447 where: short stacking energy: -30.123 Base-Backbone interact. energy: 0.024 local terms energy: -58.366893 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -12.851 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -101.335208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.335208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.335208 (E_RNA) where: Base-Base interactions energy: -39.067 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.182 local terms energy: -62.085859 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -11.655 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -86.861604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.861604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.861604 (E_RNA) where: Base-Base interactions energy: -33.713 where: short stacking energy: -32.836 Base-Backbone interact. energy: -0.157 local terms energy: -52.992235 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -8.664 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -85.539288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.539288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.539288 (E_RNA) where: Base-Base interactions energy: -33.153 where: short stacking energy: -24.329 Base-Backbone interact. energy: -0.243 local terms energy: -52.143164 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -9.396 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -131.122925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.122925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.122925 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -33.194 Base-Backbone interact. energy: -0.900 local terms energy: -61.684536 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -259.074696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.074696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.074696 (E_RNA) where: Base-Base interactions energy: -181.466 where: short stacking energy: -67.424 Base-Backbone interact. energy: -0.532 local terms energy: -77.076660 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -251.525993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.525993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.525993 (E_RNA) where: Base-Base interactions energy: -175.411 where: short stacking energy: -67.692 Base-Backbone interact. energy: 0.312 local terms energy: -76.426777 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -251.265622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.265622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.265622 (E_RNA) where: Base-Base interactions energy: -168.693 where: short stacking energy: -68.780 Base-Backbone interact. energy: -0.245 local terms energy: -82.327840 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -19.606 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -217.577255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.577255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.577255 (E_RNA) where: Base-Base interactions energy: -140.816 where: short stacking energy: -52.846 Base-Backbone interact. energy: -0.757 local terms energy: -76.004058 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -12.383 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: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -194.878862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.878862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.878862 (E_RNA) where: Base-Base interactions energy: -123.380 where: short stacking energy: -50.387 Base-Backbone interact. energy: -0.554 local terms energy: -70.945385 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -179.627822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.627822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.627822 (E_RNA) where: Base-Base interactions energy: -102.325 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.467 local terms energy: -76.836278 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -100.301822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.301822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.301822 (E_RNA) where: Base-Base interactions energy: -43.049 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.173 local terms energy: -57.079772 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -112.629065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.629065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.629065 (E_RNA) where: Base-Base interactions energy: -55.249 where: short stacking energy: -30.035 Base-Backbone interact. energy: 0.555 local terms energy: -57.934892 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -4.429 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -132.992367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.992367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.992367 (E_RNA) where: Base-Base interactions energy: -74.546 where: short stacking energy: -40.177 Base-Backbone interact. energy: -0.316 local terms energy: -58.130425 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -77.283726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.283726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.283726 (E_RNA) where: Base-Base interactions energy: -20.542 where: short stacking energy: -16.526 Base-Backbone interact. energy: -0.278 local terms energy: -56.464124 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -263.938382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.938382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.938382 (E_RNA) where: Base-Base interactions energy: -186.587 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.296 local terms energy: -77.055546 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -20.549 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -255.337805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.337805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.337805 (E_RNA) where: Base-Base interactions energy: -177.365 where: short stacking energy: -66.806 Base-Backbone interact. energy: 0.149 local terms energy: -78.121397 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -245.255535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.255535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.255535 (E_RNA) where: Base-Base interactions energy: -171.825 where: short stacking energy: -62.563 Base-Backbone interact. energy: -0.199 local terms energy: -73.232008 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -198.544601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.544601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.544601 (E_RNA) where: Base-Base interactions energy: -122.445 where: short stacking energy: -50.256 Base-Backbone interact. energy: 0.269 local terms energy: -76.368049 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -15.551 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -215.077841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.077841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.077841 (E_RNA) where: Base-Base interactions energy: -140.074 where: short stacking energy: -56.669 Base-Backbone interact. energy: -0.023 local terms energy: -74.981119 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -10.539 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -176.105347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.105347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.105347 (E_RNA) where: Base-Base interactions energy: -105.202 where: short stacking energy: -57.491 Base-Backbone interact. energy: 0.510 local terms energy: -71.413326 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -103.725454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.725454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.725454 (E_RNA) where: Base-Base interactions energy: -42.387 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.054 local terms energy: -61.284773 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -10.120 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: 453 Temperature: 1.250000 Total energy: -81.000594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.000594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.000594 (E_RNA) where: Base-Base interactions energy: -27.112 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.616 local terms energy: -53.272809 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -3.705 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -79.631165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.631165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.631165 (E_RNA) where: Base-Base interactions energy: -24.263 where: short stacking energy: -19.145 Base-Backbone interact. energy: -0.325 local terms energy: -55.043121 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: 3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -84.114324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.114324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.114324 (E_RNA) where: Base-Base interactions energy: -35.323 where: short stacking energy: -28.033 Base-Backbone interact. energy: -0.446 local terms energy: -48.345604 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -270.487519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.487519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.487519 (E_RNA) where: Base-Base interactions energy: -180.176 where: short stacking energy: -66.764 Base-Backbone interact. energy: -0.271 local terms energy: -90.040006 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -21.115 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: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -252.446953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.446953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.446953 (E_RNA) where: Base-Base interactions energy: -167.928 where: short stacking energy: -70.712 Base-Backbone interact. energy: -0.198 local terms energy: -84.321119 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -239.823935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.823935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.823935 (E_RNA) where: Base-Base interactions energy: -158.827 where: short stacking energy: -66.288 Base-Backbone interact. energy: 0.312 local terms energy: -81.309080 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -20.388 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: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -206.647556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.647556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.647556 (E_RNA) where: Base-Base interactions energy: -133.144 where: short stacking energy: -52.342 Base-Backbone interact. energy: 1.750 local terms energy: -75.254507 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -209.457135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.457135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.457135 (E_RNA) where: Base-Base interactions energy: -127.303 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.428 local terms energy: -81.725686 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -14.102 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -163.739810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.739810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.739810 (E_RNA) where: Base-Base interactions energy: -100.103 where: short stacking energy: -40.506 Base-Backbone interact. energy: -0.944 local terms energy: -62.692701 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -98.669325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.669325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.669325 (E_RNA) where: Base-Base interactions energy: -32.447 where: short stacking energy: -28.056 Base-Backbone interact. energy: -0.684 local terms energy: -65.538178 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -90.342036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.342036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.342036 (E_RNA) where: Base-Base interactions energy: -30.226 where: short stacking energy: -20.332 Base-Backbone interact. energy: -0.109 local terms energy: -60.007025 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -89.166543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.166543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.166543 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -19.631 Base-Backbone interact. energy: 0.963 local terms energy: -53.449320 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -91.904118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.904118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.904118 (E_RNA) where: Base-Base interactions energy: -33.032 where: short stacking energy: -25.558 Base-Backbone interact. energy: -0.394 local terms energy: -58.478746 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -261.434099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.434099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.434099 (E_RNA) where: Base-Base interactions energy: -176.652 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.109 local terms energy: -84.672593 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -240.361824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.361824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.361824 (E_RNA) where: Base-Base interactions energy: -158.172 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.220 local terms energy: -81.968953 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -237.911117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.911117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.911117 (E_RNA) where: Base-Base interactions energy: -169.108 where: short stacking energy: -74.554 Base-Backbone interact. energy: -0.258 local terms energy: -68.544684 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -219.499811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.499811 (E_RNA) where: Base-Base interactions energy: -140.600 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.051 local terms energy: -78.849394 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -180.366786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.366786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.366786 (E_RNA) where: Base-Base interactions energy: -106.542 where: short stacking energy: -45.274 Base-Backbone interact. energy: -1.648 local terms energy: -72.176476 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -5.986 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: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -184.930737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.930737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.930737 (E_RNA) where: Base-Base interactions energy: -114.240 where: short stacking energy: -59.360 Base-Backbone interact. energy: -0.381 local terms energy: -70.308999 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -109.048010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.048010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.048010 (E_RNA) where: Base-Base interactions energy: -45.005 where: short stacking energy: -31.551 Base-Backbone interact. energy: 2.507 local terms energy: -66.550365 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -4.907 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -109.124899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.124899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.124899 (E_RNA) where: Base-Base interactions energy: -44.949 where: short stacking energy: -26.420 Base-Backbone interact. energy: -0.620 local terms energy: -63.555310 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -87.228278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.228278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.228278 (E_RNA) where: Base-Base interactions energy: -34.200 where: short stacking energy: -22.626 Base-Backbone interact. energy: -0.294 local terms energy: -52.734319 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -85.445098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.445098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.445098 (E_RNA) where: Base-Base interactions energy: -33.321 where: short stacking energy: -31.023 Base-Backbone interact. energy: -0.199 local terms energy: -51.925083 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: 2.200 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -243.112099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.112099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.112099 (E_RNA) where: Base-Base interactions energy: -156.803 where: short stacking energy: -69.920 Base-Backbone interact. energy: 0.370 local terms energy: -86.679291 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -260.566698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.566698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.566698 (E_RNA) where: Base-Base interactions energy: -176.910 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.220 local terms energy: -83.437155 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -19.459 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -215.351296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.351296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.351296 (E_RNA) where: Base-Base interactions energy: -139.328 where: short stacking energy: -52.164 Base-Backbone interact. energy: 0.382 local terms energy: -76.404696 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -235.012886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.012886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.012886 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -64.868 Base-Backbone interact. energy: -1.400 local terms energy: -82.144293 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -194.586209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.586209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.586209 (E_RNA) where: Base-Base interactions energy: -119.217 where: short stacking energy: -58.012 Base-Backbone interact. energy: -0.418 local terms energy: -74.951354 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -160.897436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.897436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.897436 (E_RNA) where: Base-Base interactions energy: -89.609 where: short stacking energy: -44.030 Base-Backbone interact. energy: -0.021 local terms energy: -71.267819 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -127.660874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.660874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.660874 (E_RNA) where: Base-Base interactions energy: -62.093 where: short stacking energy: -31.104 Base-Backbone interact. energy: -0.793 local terms energy: -64.774936 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -101.843331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.843331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.843331 (E_RNA) where: Base-Base interactions energy: -34.941 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.020 local terms energy: -66.883234 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -88.118023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.118023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.118023 (E_RNA) where: Base-Base interactions energy: -40.808 where: short stacking energy: -21.103 Base-Backbone interact. energy: -1.072 local terms energy: -46.237842 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -2.600 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -81.688490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.688490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.688490 (E_RNA) where: Base-Base interactions energy: -17.878 where: short stacking energy: -17.747 Base-Backbone interact. energy: -0.182 local terms energy: -63.628229 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -231.024025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.024025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.024025 (E_RNA) where: Base-Base interactions energy: -151.397 where: short stacking energy: -69.269 Base-Backbone interact. energy: 0.694 local terms energy: -80.321783 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -248.855707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.855707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.855707 (E_RNA) where: Base-Base interactions energy: -161.361 where: short stacking energy: -62.177 Base-Backbone interact. energy: -0.318 local terms energy: -87.176826 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -212.781837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.781837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.781837 (E_RNA) where: Base-Base interactions energy: -132.881 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.234 local terms energy: -79.666988 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -236.644266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.644266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.644266 (E_RNA) where: Base-Base interactions energy: -161.053 where: short stacking energy: -62.163 Base-Backbone interact. energy: -0.240 local terms energy: -75.351229 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -182.881358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.881358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.881358 (E_RNA) where: Base-Base interactions energy: -108.082 where: short stacking energy: -54.428 Base-Backbone interact. energy: -0.248 local terms energy: -74.551258 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -165.206829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.206829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.206829 (E_RNA) where: Base-Base interactions energy: -97.426 where: short stacking energy: -45.499 Base-Backbone interact. energy: -0.777 local terms energy: -67.003623 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -98.589236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.589236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.589236 (E_RNA) where: Base-Base interactions energy: -35.627 where: short stacking energy: -28.689 Base-Backbone interact. energy: 0.099 local terms energy: -63.061089 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -139.380229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.380229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.380229 (E_RNA) where: Base-Base interactions energy: -82.917 where: short stacking energy: -40.798 Base-Backbone interact. energy: -0.065 local terms energy: -56.398395 where: bonds (distance) C4'-P energy: -9.098 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -82.835788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.835788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.835788 (E_RNA) where: Base-Base interactions energy: -34.151 where: short stacking energy: -27.854 Base-Backbone interact. energy: -0.043 local terms energy: -48.641814 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -97.915165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.915165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.915165 (E_RNA) where: Base-Base interactions energy: -49.549 where: short stacking energy: -16.813 Base-Backbone interact. energy: 0.494 local terms energy: -48.860719 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -12.643 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -260.756797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.756797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.756797 (E_RNA) where: Base-Base interactions energy: -189.517 where: short stacking energy: -68.821 Base-Backbone interact. energy: -0.468 local terms energy: -70.771947 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -8.316 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -229.458187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.458187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.458187 (E_RNA) where: Base-Base interactions energy: -161.734 where: short stacking energy: -65.703 Base-Backbone interact. energy: -0.195 local terms energy: -67.529218 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -237.410869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.410869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.410869 (E_RNA) where: Base-Base interactions energy: -161.949 where: short stacking energy: -62.971 Base-Backbone interact. energy: -0.295 local terms energy: -75.167426 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -228.338564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.338564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.338564 (E_RNA) where: Base-Base interactions energy: -145.402 where: short stacking energy: -62.696 Base-Backbone interact. energy: 0.308 local terms energy: -83.244767 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -17.782 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -173.455458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.455458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.455458 (E_RNA) where: Base-Base interactions energy: -97.918 where: short stacking energy: -46.167 Base-Backbone interact. energy: -1.029 local terms energy: -74.508969 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -9.982 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -171.002309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.002309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.002309 (E_RNA) where: Base-Base interactions energy: -108.429 where: short stacking energy: -47.493 Base-Backbone interact. energy: -0.077 local terms energy: -62.495732 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: 0.844 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -142.449092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.449092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.449092 (E_RNA) where: Base-Base interactions energy: -76.356 where: short stacking energy: -30.569 Base-Backbone interact. energy: -0.122 local terms energy: -65.970895 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -5.585 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: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -96.734497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.734497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.734497 (E_RNA) where: Base-Base interactions energy: -27.030 where: short stacking energy: -27.030 Base-Backbone interact. energy: -0.211 local terms energy: -69.493492 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -85.600630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.600630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.600630 (E_RNA) where: Base-Base interactions energy: -18.241 where: short stacking energy: -16.591 Base-Backbone interact. energy: -0.181 local terms energy: -67.178687 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -81.521075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.521075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.521075 (E_RNA) where: Base-Base interactions energy: -36.880 where: short stacking energy: -29.810 Base-Backbone interact. energy: -0.610 local terms energy: -44.030743 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -9.491 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -248.448920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.448920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.448920 (E_RNA) where: Base-Base interactions energy: -158.094 where: short stacking energy: -68.584 Base-Backbone interact. energy: -0.155 local terms energy: -90.200007 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -245.868606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.868606 (E_RNA) where: Base-Base interactions energy: -159.038 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.339 local terms energy: -86.491674 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -233.052982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.052982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.052982 (E_RNA) where: Base-Base interactions energy: -148.601 where: short stacking energy: -58.347 Base-Backbone interact. energy: -0.730 local terms energy: -83.721633 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -227.547514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.547514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.547514 (E_RNA) where: Base-Base interactions energy: -150.126 where: short stacking energy: -52.065 Base-Backbone interact. energy: -0.212 local terms energy: -77.209919 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -178.085162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.085162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.085162 (E_RNA) where: Base-Base interactions energy: -108.379 where: short stacking energy: -57.336 Base-Backbone interact. energy: -0.358 local terms energy: -69.348474 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -158.743387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.743387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.743387 (E_RNA) where: Base-Base interactions energy: -89.709 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.317 local terms energy: -68.716955 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -13.963 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: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -140.844985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.844985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.844985 (E_RNA) where: Base-Base interactions energy: -75.690 where: short stacking energy: -33.632 Base-Backbone interact. energy: -0.134 local terms energy: -65.020771 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -95.966216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.966216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.966216 (E_RNA) where: Base-Base interactions energy: -30.871 where: short stacking energy: -30.291 Base-Backbone interact. energy: -0.050 local terms energy: -65.044750 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -92.190512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.190512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.190512 (E_RNA) where: Base-Base interactions energy: -24.910 where: short stacking energy: -23.544 Base-Backbone interact. energy: -1.275 local terms energy: -66.005051 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -85.141213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.141213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.141213 (E_RNA) where: Base-Base interactions energy: -32.328 where: short stacking energy: -13.465 Base-Backbone interact. energy: 1.766 local terms energy: -54.579537 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: 8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -247.914106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.914106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.914106 (E_RNA) where: Base-Base interactions energy: -168.916 where: short stacking energy: -68.224 Base-Backbone interact. energy: -0.312 local terms energy: -78.686156 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -255.392273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.392273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.392273 (E_RNA) where: Base-Base interactions energy: -166.132 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.661 local terms energy: -88.599346 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -245.081172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.081172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.081172 (E_RNA) where: Base-Base interactions energy: -170.485 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.159 local terms energy: -74.436617 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -17.239 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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -216.040225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.040225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.040225 (E_RNA) where: Base-Base interactions energy: -135.983 where: short stacking energy: -49.600 Base-Backbone interact. energy: -0.410 local terms energy: -79.647677 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -164.961917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.961917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.961917 (E_RNA) where: Base-Base interactions energy: -91.682 where: short stacking energy: -52.691 Base-Backbone interact. energy: 1.506 local terms energy: -74.785781 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -7.952 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -204.960629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.960629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.960629 (E_RNA) where: Base-Base interactions energy: -134.206 where: short stacking energy: -75.821 Base-Backbone interact. energy: -0.057 local terms energy: -70.698217 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -17.874 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: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -141.484378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.484378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.484378 (E_RNA) where: Base-Base interactions energy: -78.312 where: short stacking energy: -39.178 Base-Backbone interact. energy: -0.068 local terms energy: -63.104376 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -104.016203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.016203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.016203 (E_RNA) where: Base-Base interactions energy: -40.033 where: short stacking energy: -33.352 Base-Backbone interact. energy: -0.431 local terms energy: -63.552299 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -116.637346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.637346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.637346 (E_RNA) where: Base-Base interactions energy: -68.408 where: short stacking energy: -19.518 Base-Backbone interact. energy: -0.301 local terms energy: -47.928473 where: bonds (distance) C4'-P energy: -8.600 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -87.730494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.730494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.730494 (E_RNA) where: Base-Base interactions energy: -35.145 where: short stacking energy: -23.797 Base-Backbone interact. energy: -0.969 local terms energy: -51.617138 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -9.710 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -248.322053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.322053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.322053 (E_RNA) where: Base-Base interactions energy: -162.544 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.030 local terms energy: -85.748132 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -254.742196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.742196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.742196 (E_RNA) where: Base-Base interactions energy: -163.255 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.586 local terms energy: -90.900979 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -235.169745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.169745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.169745 (E_RNA) where: Base-Base interactions energy: -157.464 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.270 local terms energy: -77.435233 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -217.858502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.858502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.858502 (E_RNA) where: Base-Base interactions energy: -141.816 where: short stacking energy: -57.826 Base-Backbone interact. energy: -1.281 local terms energy: -74.761478 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -13.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -174.323564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.323564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.323564 (E_RNA) where: Base-Base interactions energy: -102.035 where: short stacking energy: -53.959 Base-Backbone interact. energy: -0.484 local terms energy: -71.804545 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -13.998 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -188.844948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.844948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.844948 (E_RNA) where: Base-Base interactions energy: -117.062 where: short stacking energy: -62.322 Base-Backbone interact. energy: -0.093 local terms energy: -71.690824 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -140.248800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.248800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.248800 (E_RNA) where: Base-Base interactions energy: -80.882 where: short stacking energy: -39.355 Base-Backbone interact. energy: -0.117 local terms energy: -59.250204 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -127.803568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.803568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.803568 (E_RNA) where: Base-Base interactions energy: -66.737 where: short stacking energy: -30.295 Base-Backbone interact. energy: -0.606 local terms energy: -60.459997 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -90.061782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.061782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.061782 (E_RNA) where: Base-Base interactions energy: -35.817 where: short stacking energy: -35.817 Base-Backbone interact. energy: -0.260 local terms energy: -53.984772 where: bonds (distance) C4'-P energy: -9.402 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -82.537785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.537785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.537785 (E_RNA) where: Base-Base interactions energy: -26.600 where: short stacking energy: -18.347 Base-Backbone interact. energy: -0.147 local terms energy: -55.791407 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -6.556 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -263.654019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.654019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.654019 (E_RNA) where: Base-Base interactions energy: -179.375 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.482 local terms energy: -83.797068 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -18.916 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -245.631338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.631338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.631338 (E_RNA) where: Base-Base interactions energy: -164.265 where: short stacking energy: -64.554 Base-Backbone interact. energy: -1.302 local terms energy: -80.064034 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -237.137676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.137676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.137676 (E_RNA) where: Base-Base interactions energy: -151.649 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.052 local terms energy: -85.437310 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -17.933 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -226.105492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.105492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.105492 (E_RNA) where: Base-Base interactions energy: -146.445 where: short stacking energy: -56.941 Base-Backbone interact. energy: -1.428 local terms energy: -78.233040 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -18.164 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: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -178.670884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.670884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.670884 (E_RNA) where: Base-Base interactions energy: -109.294 where: short stacking energy: -69.472 Base-Backbone interact. energy: -0.005 local terms energy: -69.372051 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -161.479371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.479371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.479371 (E_RNA) where: Base-Base interactions energy: -83.503 where: short stacking energy: -45.949 Base-Backbone interact. energy: 1.619 local terms energy: -79.595109 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -14.855 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: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -148.722957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.722957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.722957 (E_RNA) where: Base-Base interactions energy: -80.340 where: short stacking energy: -33.916 Base-Backbone interact. energy: -0.553 local terms energy: -67.830709 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -144.310881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.310881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.310881 (E_RNA) where: Base-Base interactions energy: -77.820 where: short stacking energy: -37.518 Base-Backbone interact. energy: -0.333 local terms energy: -66.157712 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -11.795 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: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -83.113000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.113000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.113000 (E_RNA) where: Base-Base interactions energy: -27.003 where: short stacking energy: -25.051 Base-Backbone interact. energy: -0.219 local terms energy: -55.890740 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: 1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -80.311355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.311355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.311355 (E_RNA) where: Base-Base interactions energy: -26.770 where: short stacking energy: -22.286 Base-Backbone interact. energy: -0.341 local terms energy: -53.200331 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -12.383 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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -254.903313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.903313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.903313 (E_RNA) where: Base-Base interactions energy: -184.129 where: short stacking energy: -70.642 Base-Backbone interact. energy: -0.088 local terms energy: -70.686536 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -10.045 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -237.094592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.094592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.094592 (E_RNA) where: Base-Base interactions energy: -152.542 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.114 local terms energy: -84.438139 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -226.148913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.148913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.148913 (E_RNA) where: Base-Base interactions energy: -140.698 where: short stacking energy: -60.831 Base-Backbone interact. energy: -0.085 local terms energy: -85.366368 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -15.937 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -247.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.182489 (E_RNA) where: Base-Base interactions energy: -162.049 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.271 local terms energy: -84.862927 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -161.957043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.957043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.957043 (E_RNA) where: Base-Base interactions energy: -95.196 where: short stacking energy: -54.814 Base-Backbone interact. energy: 0.365 local terms energy: -67.126531 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -171.215597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.215597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.215597 (E_RNA) where: Base-Base interactions energy: -104.182 where: short stacking energy: -42.311 Base-Backbone interact. energy: 6.171 local terms energy: -73.204684 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -142.373556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.373556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.373556 (E_RNA) where: Base-Base interactions energy: -75.239 where: short stacking energy: -35.424 Base-Backbone interact. energy: -0.142 local terms energy: -66.992638 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -156.021956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.021956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.021956 (E_RNA) where: Base-Base interactions energy: -93.957 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.174 local terms energy: -61.891062 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -82.579731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.579731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.579731 (E_RNA) where: Base-Base interactions energy: -31.175 where: short stacking energy: -19.060 Base-Backbone interact. energy: 0.819 local terms energy: -52.224442 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -83.430335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.430335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.430335 (E_RNA) where: Base-Base interactions energy: -28.536 where: short stacking energy: -28.536 Base-Backbone interact. energy: -0.133 local terms energy: -54.760874 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -264.669211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.669211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.669211 (E_RNA) where: Base-Base interactions energy: -177.407 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.402 local terms energy: -86.860237 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -22.150 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: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -240.056545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.056545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.056545 (E_RNA) where: Base-Base interactions energy: -152.083 where: short stacking energy: -66.228 Base-Backbone interact. energy: -0.204 local terms energy: -87.768826 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -18.351 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: 464 Temperature: 1.000000 Total energy: -247.800649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.800649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.800649 (E_RNA) where: Base-Base interactions energy: -168.029 where: short stacking energy: -61.221 Base-Backbone interact. energy: -0.241 local terms energy: -79.530040 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -217.351746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.351746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.351746 (E_RNA) where: Base-Base interactions energy: -138.000 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.123 local terms energy: -79.228588 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -157.325677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.325677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.325677 (E_RNA) where: Base-Base interactions energy: -95.346 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.149 local terms energy: -61.830362 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -158.859569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.859569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.859569 (E_RNA) where: Base-Base interactions energy: -105.782 where: short stacking energy: -51.573 Base-Backbone interact. energy: -0.290 local terms energy: -52.787627 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -162.507674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.507674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.507674 (E_RNA) where: Base-Base interactions energy: -98.910 where: short stacking energy: -50.872 Base-Backbone interact. energy: -0.571 local terms energy: -63.027090 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -149.147872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.147872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.147872 (E_RNA) where: Base-Base interactions energy: -85.155 where: short stacking energy: -38.081 Base-Backbone interact. energy: -0.154 local terms energy: -63.838544 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -85.752382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.752382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.752382 (E_RNA) where: Base-Base interactions energy: -26.814 where: short stacking energy: -12.652 Base-Backbone interact. energy: -0.254 local terms energy: -58.684311 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -85.228279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.228279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.228279 (E_RNA) where: Base-Base interactions energy: -29.222 where: short stacking energy: -25.451 Base-Backbone interact. energy: 0.827 local terms energy: -56.832816 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: 2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -258.499226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.499226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.499226 (E_RNA) where: Base-Base interactions energy: -173.658 where: short stacking energy: -63.665 Base-Backbone interact. energy: -0.231 local terms energy: -84.609251 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -243.093082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.093082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.093082 (E_RNA) where: Base-Base interactions energy: -163.462 where: short stacking energy: -70.827 Base-Backbone interact. energy: -0.093 local terms energy: -79.538671 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -236.700424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.700424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.700424 (E_RNA) where: Base-Base interactions energy: -149.546 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.116 local terms energy: -87.038060 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -223.154289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.154289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.154289 (E_RNA) where: Base-Base interactions energy: -147.809 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.787 local terms energy: -74.559040 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -153.162559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.162559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.162559 (E_RNA) where: Base-Base interactions energy: -80.493 where: short stacking energy: -38.082 Base-Backbone interact. energy: -0.406 local terms energy: -72.264237 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -12.241 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -184.128033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.128033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.128033 (E_RNA) where: Base-Base interactions energy: -112.192 where: short stacking energy: -49.797 Base-Backbone interact. energy: -0.254 local terms energy: -71.682929 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -14.025 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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -156.321286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.321286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.321286 (E_RNA) where: Base-Base interactions energy: -89.689 where: short stacking energy: -50.151 Base-Backbone interact. energy: -0.131 local terms energy: -66.501066 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -100.890358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.890358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.890358 (E_RNA) where: Base-Base interactions energy: -35.925 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.129 local terms energy: -64.835862 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -10.931 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: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -112.152375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.152375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.152375 (E_RNA) where: Base-Base interactions energy: -56.189 where: short stacking energy: -24.600 Base-Backbone interact. energy: -0.459 local terms energy: -55.504715 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: 1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -93.524917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.524917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.524917 (E_RNA) where: Base-Base interactions energy: -34.791 where: short stacking energy: -32.896 Base-Backbone interact. energy: 2.402 local terms energy: -61.135793 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -263.696562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.696562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696562 (E_RNA) where: Base-Base interactions energy: -175.881 where: short stacking energy: -69.740 Base-Backbone interact. energy: -0.129 local terms energy: -87.686306 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -234.519377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.519377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.519377 (E_RNA) where: Base-Base interactions energy: -152.001 where: short stacking energy: -69.625 Base-Backbone interact. energy: 0.741 local terms energy: -83.258713 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -233.681804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.681804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.681804 (E_RNA) where: Base-Base interactions energy: -151.817 where: short stacking energy: -65.213 Base-Backbone interact. energy: -1.026 local terms energy: -80.838143 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -222.220998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.220998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.220998 (E_RNA) where: Base-Base interactions energy: -141.983 where: short stacking energy: -56.231 Base-Backbone interact. energy: 0.155 local terms energy: -80.393027 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -13.793 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: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -188.649010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.649010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.649010 (E_RNA) where: Base-Base interactions energy: -126.326 where: short stacking energy: -51.816 Base-Backbone interact. energy: -0.065 local terms energy: -62.257207 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -14.587 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: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -147.228557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.228557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.228557 (E_RNA) where: Base-Base interactions energy: -82.597 where: short stacking energy: -46.798 Base-Backbone interact. energy: -0.285 local terms energy: -64.346393 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -163.123432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.123432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.123432 (E_RNA) where: Base-Base interactions energy: -98.119 where: short stacking energy: -52.620 Base-Backbone interact. energy: 0.432 local terms energy: -65.436915 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -111.766799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.766799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.766799 (E_RNA) where: Base-Base interactions energy: -49.845 where: short stacking energy: -31.883 Base-Backbone interact. energy: 0.297 local terms energy: -62.219341 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -12.469 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: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -140.966472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.966472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.966472 (E_RNA) where: Base-Base interactions energy: -76.535 where: short stacking energy: -32.930 Base-Backbone interact. energy: -0.053 local terms energy: -64.378203 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -84.207756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.207756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.207756 (E_RNA) where: Base-Base interactions energy: -22.270 where: short stacking energy: -20.332 Base-Backbone interact. energy: -0.139 local terms energy: -61.799146 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -247.479461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.479461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.479461 (E_RNA) where: Base-Base interactions energy: -164.336 where: short stacking energy: -71.600 Base-Backbone interact. energy: -0.005 local terms energy: -83.138858 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -19.943 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: 467 Temperature: 0.950000 Total energy: -249.026315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.026315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.026315 (E_RNA) where: Base-Base interactions energy: -172.482 where: short stacking energy: -70.630 Base-Backbone interact. energy: 1.508 local terms energy: -78.051984 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -231.612198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.612198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.612198 (E_RNA) where: Base-Base interactions energy: -155.396 where: short stacking energy: -69.683 Base-Backbone interact. energy: -0.013 local terms energy: -76.203269 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -16.650 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: 467 Temperature: 1.050000 Total energy: -221.644587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.644587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.644587 (E_RNA) where: Base-Base interactions energy: -152.405 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.024 local terms energy: -69.215409 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -15.239 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: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -187.821379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.821379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.821379 (E_RNA) where: Base-Base interactions energy: -116.656 where: short stacking energy: -53.254 Base-Backbone interact. energy: -0.100 local terms energy: -71.065582 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -150.312950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.312950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.312950 (E_RNA) where: Base-Base interactions energy: -84.292 where: short stacking energy: -42.221 Base-Backbone interact. energy: -0.033 local terms energy: -65.988066 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -161.173411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.173411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.173411 (E_RNA) where: Base-Base interactions energy: -93.368 where: short stacking energy: -53.306 Base-Backbone interact. energy: -0.276 local terms energy: -67.529143 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -138.323117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.323117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.323117 (E_RNA) where: Base-Base interactions energy: -71.128 where: short stacking energy: -34.195 Base-Backbone interact. energy: 0.473 local terms energy: -67.667917 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -5.003 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: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -97.045168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.045168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.045168 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -16.863 Base-Backbone interact. energy: -0.839 local terms energy: -51.815743 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: 8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -83.055246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.055246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.055246 (E_RNA) where: Base-Base interactions energy: -17.516 where: short stacking energy: -17.516 Base-Backbone interact. energy: -0.181 local terms energy: -65.358100 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -263.714422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.714422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.714422 (E_RNA) where: Base-Base interactions energy: -178.374 where: short stacking energy: -64.103 Base-Backbone interact. energy: -0.249 local terms energy: -85.090686 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -239.684610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.684610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.684610 (E_RNA) where: Base-Base interactions energy: -158.106 where: short stacking energy: -65.517 Base-Backbone interact. energy: -1.221 local terms energy: -80.357534 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -220.285378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.285378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.285378 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -59.815 Base-Backbone interact. energy: -0.011 local terms energy: -84.551520 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -217.162531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.162531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.162531 (E_RNA) where: Base-Base interactions energy: -138.806 where: short stacking energy: -59.165 Base-Backbone interact. energy: -0.369 local terms energy: -77.987525 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -155.155104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.155104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.155104 (E_RNA) where: Base-Base interactions energy: -88.749 where: short stacking energy: -48.858 Base-Backbone interact. energy: -0.430 local terms energy: -65.975426 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -188.568398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.568398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.568398 (E_RNA) where: Base-Base interactions energy: -107.616 where: short stacking energy: -49.879 Base-Backbone interact. energy: -0.239 local terms energy: -80.714095 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -12.076 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -151.266171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.266171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.266171 (E_RNA) where: Base-Base interactions energy: -84.036 where: short stacking energy: -37.404 Base-Backbone interact. energy: 0.050 local terms energy: -67.280080 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -141.027141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.027141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.027141 (E_RNA) where: Base-Base interactions energy: -78.846 where: short stacking energy: -45.866 Base-Backbone interact. energy: -0.178 local terms energy: -62.002460 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -86.318548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.318548 (E_RNA) where: Base-Base interactions energy: -28.984 where: short stacking energy: -22.705 Base-Backbone interact. energy: 0.434 local terms energy: -57.768740 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -81.636868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.636868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.636868 (E_RNA) where: Base-Base interactions energy: -33.511 where: short stacking energy: -14.857 Base-Backbone interact. energy: -0.366 local terms energy: -47.760012 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: 3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ATG5_34a-59bb1f60_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -250.478920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.478920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.478920 (E_RNA) where: Base-Base interactions energy: -165.080 where: short stacking energy: -62.614 Base-Backbone interact. energy: -0.163 local terms energy: -85.236334 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -252.730555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.730555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.730555 (E_RNA) where: Base-Base interactions energy: -159.082 where: short stacking energy: -66.163 Base-Backbone interact. energy: -1.154 local terms energy: -92.494874 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -230.426263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.426263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.426263 (E_RNA) where: Base-Base interactions energy: -152.442 where: short stacking energy: -55.442 Base-Backbone interact. energy: -0.923 local terms energy: -77.061569 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -217.519513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.519513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.519513 (E_RNA) where: Base-Base interactions energy: -137.076 where: short stacking energy: -58.671 Base-Backbone interact. energy: -0.084 local terms energy: -80.359265 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -15.171 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: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -148.742315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.742315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.742315 (E_RNA) where: Base-Base interactions energy: -84.001 where: short stacking energy: -40.203 Base-Backbone interact. energy: -0.494 local terms energy: -64.247405 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -191.943364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.943364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.943364 (E_RNA) where: Base-Base interactions energy: -118.531 where: short stacking energy: -52.396 Base-Backbone interact. energy: -0.147 local terms energy: -73.265099 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -95.406311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.406311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.406311 (E_RNA) where: Base-Base interactions energy: -34.657 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.084 local terms energy: -60.665831 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -4.061 tors. eta vs tors. theta energy: -8.403 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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -132.692477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.692477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.692477 (E_RNA) where: Base-Base interactions energy: -71.304 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.058 local terms energy: -61.331105 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -2.799 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -79.305461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.305461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.305461 (E_RNA) where: Base-Base interactions energy: -31.807 where: short stacking energy: -25.709 Base-Backbone interact. energy: 0.114 local terms energy: -47.612984 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: 4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -83.987354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.987354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.987354 (E_RNA) where: Base-Base interactions energy: -32.308 where: short stacking energy: -31.173 Base-Backbone interact. energy: -0.117 local terms energy: -51.562145 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: 2.643 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE